N-cyclopropyl-4-[(3,5-dicyano-4-phenyl-6-pyrrolidin-1-yl-2-pyridinyl)sulfanylmethyl]pyridine-2-carboxamide

C27H24N6OS — CID 68602402

IUPACN-cyclopropyl-4-[(3,5-dicyano-4-phenyl-6-pyrrolidin-1-yl-2-pyridinyl)sulfanylmethyl]pyridine-2-carboxamide
SMILESN#Cc1c(SCc2ccnc(C(=O)NC3CC3)c2)nc(N2CCCC2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C27H24N6OS/c28-15-21-24(19-6-2-1-3-7-19)22(16-29)27(32-25(21)33-12-4-5-13-33)35-17-18-10-11-30-23(14-18)26(34)31-20-8-9-20/h1-3,6-7,10-11,14,20H,4-5,8-9,12-13,17H2,(H,31,34)
InChIKeyTXZYEFSLJQNQOK-UHFFFAOYSA-N
MW480.60 g/mol
LogP4.67
Rot. Bonds7

About N-cyclopropyl-4-[(3,5-dicyano-4-phenyl-6-pyrrolidin-1-yl-2-pyridinyl)sulfanylmethyl]pyridine-2-carboxamide

N-cyclopropyl-4-[(3,5-dicyano-4-phenyl-6-pyrrolidin-1-yl-2-pyridinyl)sulfanylmethyl]pyridine-2-carboxamide (PubChem CID 68602402) has the molecular formula C27H24N6OS and a molecular weight of 480.60 g/mol. Its IUPAC name is N-cyclopropyl-4-[(3,5-dicyano-4-phenyl-6-pyrrolidin-1-yl-2-pyridinyl)sulfanylmethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(3,5-dicyano-4-phenyl-6-pyrrolidin-1-yl-2-pyridinyl)sulfanylmethyl]pyridine-2-carboxamide
PubChem CID68602402
Molecular FormulaC27H24N6OS
Molecular Weight480.60 g/mol
Exact Mass480.17
IUPAC NameN-cyclopropyl-4-[(3,5-dicyano-4-phenyl-6-pyrrolidin-1-yl-2-pyridinyl)sulfanylmethyl]pyridine-2-carboxamide
SMILESN#Cc1c(SCc2ccnc(C(=O)NC3CC3)c2)nc(N2CCCC2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C27H24N6OS/c28-15-21-24(19-6-2-1-3-7-19)22(16-29)27(32-25(21)33-12-4-5-13-33)35-17-18-10-11-30-23(14-18)26(34)31-20-8-9-20/h1-3,6-7,10-11,14,20H,4-5,8-9,12-13,17H2,(H,31,34)
InChIKeyTXZYEFSLJQNQOK-UHFFFAOYSA-N
XLogP4.67
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(3,5-dicyano-4-phenyl-6-pyrrolidin-1-yl-2-pyridinyl)sulfanylmethyl]pyridine-2-carboxamide?
The IUPAC name of N-cyclopropyl-4-[(3,5-dicyano-4-phenyl-6-pyrrolidin-1-yl-2-pyridinyl)sulfanylmethyl]pyridine-2-carboxamide (CID 68602402) is N-cyclopropyl-4-[(3,5-dicyano-4-phenyl-6-pyrrolidin-1-yl-2-pyridinyl)sulfanylmethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-cyclopropyl-4-[(3,5-dicyano-4-phenyl-6-pyrrolidin-1-yl-2-pyridinyl)sulfanylmethyl]pyridine-2-carboxamide?
The canonical SMILES for N-cyclopropyl-4-[(3,5-dicyano-4-phenyl-6-pyrrolidin-1-yl-2-pyridinyl)sulfanylmethyl]pyridine-2-carboxamide is N#Cc1c(SCc2ccnc(C(=O)NC3CC3)c2)nc(N2CCCC2)c(C#N)c1-c1ccccc1.
What is the InChIKey of N-cyclopropyl-4-[(3,5-dicyano-4-phenyl-6-pyrrolidin-1-yl-2-pyridinyl)sulfanylmethyl]pyridine-2-carboxamide?
The InChIKey is TXZYEFSLJQNQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6OS/c28-15-21-24(19-6-2-1-3-7-19)22(16-29)27(32-25(21)33-12-4-5-13-33)35-17-18-10-11-30-23(14-18)26(34)31-20-8-9-20/h1-3,6-7,10-11,14,20H,4-5,8-9,12-13,17H2,(H,31,34).
What are the key properties of N-cyclopropyl-4-[(3,5-dicyano-4-phenyl-6-pyrrolidin-1-yl-2-pyridinyl)sulfanylmethyl]pyridine-2-carboxamide?
N-cyclopropyl-4-[(3,5-dicyano-4-phenyl-6-pyrrolidin-1-yl-2-pyridinyl)sulfanylmethyl]pyridine-2-carboxamide has a molecular weight of 480.60 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(3,5-dicyano-4-phenyl-6-pyrrolidin-1-yl-2-pyridinyl)sulfanylmethyl]pyridine-2-carboxamide is sourced from PubChem (CID 68602402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).