4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[(3S)-3-methyl-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol

C27H30F4N6O — CID 146504397

IUPAC4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[(3S)-3-methyl-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCC(O)(C#Cc1cc2c(cn1)c([C@]1(C)CCCN(CCC(F)(F)F)C1)cn2-c1nc(N)ncc1F)C1CC1
InChIInChI=1S/C27H30F4N6O/c1-25(7-3-10-36(16-25)11-9-27(29,30)31)20-15-37(23-21(28)14-34-24(32)35-23)22-12-18(33-13-19(20)22)6-8-26(2,38)17-4-5-17/h12-15,17,38H,3-5,7,9-11,16H2,1-2H3,(H2,32,34,35)/t25-,26?/m1/s1
InChIKeyFCOPROHPFNMWTA-DCWQJPKNSA-N
MW530.57 g/mol
LogP4.36
Rot. Bonds5

About 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[(3S)-3-methyl-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol

4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[(3S)-3-methyl-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol (PubChem CID 146504397) has the molecular formula C27H30F4N6O and a molecular weight of 530.57 g/mol. Its IUPAC name is 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[(3S)-3-methyl-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[(3S)-3-methyl-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol
PubChem CID146504397
Molecular FormulaC27H30F4N6O
Molecular Weight530.57 g/mol
Exact Mass530.24
IUPAC Name4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[(3S)-3-methyl-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol
SMILESCC(O)(C#Cc1cc2c(cn1)c([C@]1(C)CCCN(CCC(F)(F)F)C1)cn2-c1nc(N)ncc1F)C1CC1
InChIInChI=1S/C27H30F4N6O/c1-25(7-3-10-36(16-25)11-9-27(29,30)31)20-15-37(23-21(28)14-34-24(32)35-23)22-12-18(33-13-19(20)22)6-8-26(2,38)17-4-5-17/h12-15,17,38H,3-5,7,9-11,16H2,1-2H3,(H2,32,34,35)/t25-,26?/m1/s1
InChIKeyFCOPROHPFNMWTA-DCWQJPKNSA-N
XLogP4.36
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[(3S)-3-methyl-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol?
The IUPAC name of 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[(3S)-3-methyl-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol (CID 146504397) is 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[(3S)-3-methyl-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol.
What is the SMILES notation for 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[(3S)-3-methyl-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol?
The canonical SMILES for 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[(3S)-3-methyl-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol is CC(O)(C#Cc1cc2c(cn1)c([C@]1(C)CCCN(CCC(F)(F)F)C1)cn2-c1nc(N)ncc1F)C1CC1.
What is the InChIKey of 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[(3S)-3-methyl-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol?
The InChIKey is FCOPROHPFNMWTA-DCWQJPKNSA-N. The full InChI is InChI=1S/C27H30F4N6O/c1-25(7-3-10-36(16-25)11-9-27(29,30)31)20-15-37(23-21(28)14-34-24(32)35-23)22-12-18(33-13-19(20)22)6-8-26(2,38)17-4-5-17/h12-15,17,38H,3-5,7,9-11,16H2,1-2H3,(H2,32,34,35)/t25-,26?/m1/s1.
What are the key properties of 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[(3S)-3-methyl-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol?
4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[(3S)-3-methyl-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol has a molecular weight of 530.57 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-amino-5-fluoropyrimidin-4-yl)-3-[(3S)-3-methyl-1-(3,3,3-trifluoropropyl)piperidin-3-yl]pyrrolo[3,2-c]pyridin-6-yl]-2-cyclopropylbut-3-yn-2-ol is sourced from PubChem (CID 146504397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).