5-fluoro-N-[(4-fluorophenyl)methyl]-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxamide

C27H25F2N7O2 — CID 67445733

IUPAC5-fluoro-N-[(4-fluorophenyl)methyl]-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxamide
SMILESCn1c(C(=O)NCc2ccc(F)cc2)c(O[C@@H](c2ncnc3nc[nH]c23)C2CCCN2)c2cc(F)ccc21
InChIInChI=1S/C27H25F2N7O2/c1-36-20-9-8-17(29)11-18(20)24(23(36)27(37)31-12-15-4-6-16(28)7-5-15)38-25(19-3-2-10-30-19)21-22-26(34-13-32-21)35-14-33-22/h4-9,11,13-14,19,25,30H,2-3,10,12H2,1H3,(H,31,37)(H,32,33,34,35)/t19?,25-/m1/s1
InChIKeyJZOBEROTZCLGAP-OPEAARRCSA-N
MW517.54 g/mol
LogP3.92
Rot. Bonds7

About 5-fluoro-N-[(4-fluorophenyl)methyl]-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxamide

5-fluoro-N-[(4-fluorophenyl)methyl]-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxamide (PubChem CID 67445733) has the molecular formula C27H25F2N7O2 and a molecular weight of 517.54 g/mol. Its IUPAC name is 5-fluoro-N-[(4-fluorophenyl)methyl]-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(4-fluorophenyl)methyl]-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxamide
PubChem CID67445733
Molecular FormulaC27H25F2N7O2
Molecular Weight517.54 g/mol
Exact Mass517.20
IUPAC Name5-fluoro-N-[(4-fluorophenyl)methyl]-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxamide
SMILESCn1c(C(=O)NCc2ccc(F)cc2)c(O[C@@H](c2ncnc3nc[nH]c23)C2CCCN2)c2cc(F)ccc21
InChIInChI=1S/C27H25F2N7O2/c1-36-20-9-8-17(29)11-18(20)24(23(36)27(37)31-12-15-4-6-16(28)7-5-15)38-25(19-3-2-10-30-19)21-22-26(34-13-32-21)35-14-33-22/h4-9,11,13-14,19,25,30H,2-3,10,12H2,1H3,(H,31,37)(H,32,33,34,35)/t19?,25-/m1/s1
InChIKeyJZOBEROTZCLGAP-OPEAARRCSA-N
XLogP3.92
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.54
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(4-fluorophenyl)methyl]-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxamide?
The IUPAC name of 5-fluoro-N-[(4-fluorophenyl)methyl]-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxamide (CID 67445733) is 5-fluoro-N-[(4-fluorophenyl)methyl]-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(4-fluorophenyl)methyl]-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[(4-fluorophenyl)methyl]-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxamide is Cn1c(C(=O)NCc2ccc(F)cc2)c(O[C@@H](c2ncnc3nc[nH]c23)C2CCCN2)c2cc(F)ccc21.
What is the InChIKey of 5-fluoro-N-[(4-fluorophenyl)methyl]-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxamide?
The InChIKey is JZOBEROTZCLGAP-OPEAARRCSA-N. The full InChI is InChI=1S/C27H25F2N7O2/c1-36-20-9-8-17(29)11-18(20)24(23(36)27(37)31-12-15-4-6-16(28)7-5-15)38-25(19-3-2-10-30-19)21-22-26(34-13-32-21)35-14-33-22/h4-9,11,13-14,19,25,30H,2-3,10,12H2,1H3,(H,31,37)(H,32,33,34,35)/t19?,25-/m1/s1.
What are the key properties of 5-fluoro-N-[(4-fluorophenyl)methyl]-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxamide?
5-fluoro-N-[(4-fluorophenyl)methyl]-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxamide has a molecular weight of 517.54 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(4-fluorophenyl)methyl]-1-methyl-3-[(R)-7H-purin-6-yl(pyrrolidin-2-yl)methoxy]indole-2-carboxamide is sourced from PubChem (CID 67445733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).