1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol;5-prop-2-enyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetaldehyde

C50H34ClF11N10O4 — CID 158950073

IUPAC1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol;5-prop-2-enyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetaldehyde
SMILESC=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2nc[nH]c(=O)c21.C=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ncnc(Cl)c21.O=CC(F)(F)F
InChIInChI=1S/C24H16ClF4N5O.C24H17F4N5O2.C2HF3O/c1-2-9-33-12-18(20-21(33)22(25)31-13-30-20)23(35,24(27,28)29)15-3-8-19-14(10-15)11-32-34(19)17-6-4-16(26)5-7-17;1-2-9-32-12-18(20-21(32)22(34)30-13-29-20)23(35,24(26,27)28)15-3-8-19-14(10-15)11-31-33(19)17-6-4-16(25)5-7-17;3-2(4,5)1-6/h2-8,10-13,35H,1,9H2;2-8,10-13,35H,1,9H2,(H,29,30,34);1H
InChIKeyJLHSIPNVCIGTTP-UHFFFAOYSA-N
MW1083.32 g/mol
LogP10.48
Rot. Bonds10

About 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol;5-prop-2-enyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetaldehyde

1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol;5-prop-2-enyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetaldehyde (PubChem CID 158950073) has the molecular formula C50H34ClF11N10O4 and a molecular weight of 1083.32 g/mol. Its IUPAC name is 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol;5-prop-2-enyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol;5-prop-2-enyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetaldehyde
PubChem CID158950073
Molecular FormulaC50H34ClF11N10O4
Molecular Weight1083.32 g/mol
Exact Mass1082.23
IUPAC Name1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol;5-prop-2-enyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetaldehyde
SMILESC=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2nc[nH]c(=O)c21.C=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ncnc(Cl)c21.O=CC(F)(F)F
InChIInChI=1S/C24H16ClF4N5O.C24H17F4N5O2.C2HF3O/c1-2-9-33-12-18(20-21(33)22(25)31-13-30-20)23(35,24(27,28)29)15-3-8-19-14(10-15)11-32-34(19)17-6-4-16(26)5-7-17;1-2-9-32-12-18(20-21(32)22(34)30-13-29-20)23(35,24(26,27)28)15-3-8-19-14(10-15)11-31-33(19)17-6-4-16(25)5-7-17;3-2(4,5)1-6/h2-8,10-13,35H,1,9H2;2-8,10-13,35H,1,9H2,(H,29,30,34);1H
InChIKeyJLHSIPNVCIGTTP-UHFFFAOYSA-N
XLogP10.48
TPSA174.56 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.32
LogP ≤ 510.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol;5-prop-2-enyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
CID 59437199
7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135907850
5-(2,3-dihydroxypropyl)-3-methyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrolo[3,2-d]pyrimidin-4-one
CID 24958371
N-(cyanomethyl)-1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxamide
CID 59437229
1-[3-[(1R)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]indol-1-yl]propan-2-ol
CID 24961290
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-(3-pyrrolidin-1-ylpropyl)indol-3-yl]ethanol
CID 24962380
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-[1-[3-(4-methylpiperazin-1-yl)propyl]indol-3-yl]ethanol
CID 24962381
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-pyrrol-3-yl)ethanol
CID 141205017
ethane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1H-indol-3-yl)ethanol
CID 143372133
2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(7-hydroxypyrrolo[2,3-b]pyridin-3-yl)ethanol
CID 59437236
2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]acetamide
CID 24958733
2-[2-cyano-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrol-1-yl]-N-methylacetamide
CID 24958734

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol;5-prop-2-enyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol;5-prop-2-enyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetaldehyde (CID 158950073) is 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol;5-prop-2-enyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol;5-prop-2-enyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol;5-prop-2-enyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetaldehyde is C=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2nc[nH]c(=O)c21.C=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ncnc(Cl)c21.O=CC(F)(F)F.
What is the InChIKey of 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol;5-prop-2-enyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetaldehyde?
The InChIKey is JLHSIPNVCIGTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF4N5O.C24H17F4N5O2.C2HF3O/c1-2-9-33-12-18(20-21(33)22(25)31-13-30-20)23(35,24(27,28)29)15-3-8-19-14(10-15)11-32-34(19)17-6-4-16(26)5-7-17;1-2-9-32-12-18(20-21(32)22(34)30-13-29-20)23(35,24(26,27)28)15-3-8-19-14(10-15)11-31-33(19)17-6-4-16(25)5-7-17;3-2(4,5)1-6/h2-8,10-13,35H,1,9H2;2-8,10-13,35H,1,9H2,(H,29,30,34);1H.
What are the key properties of 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol;5-prop-2-enyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetaldehyde?
1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol;5-prop-2-enyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 1083.32 g/mol, XLogP of 10.48, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol;5-prop-2-enyl-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-3H-pyrrolo[3,2-d]pyrimidin-4-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158950073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).