5-(5-cyano-1H-pyrrol-2-yl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C22H18F3N5O4 — CID 118045145

IUPAC5-(5-cyano-1H-pyrrol-2-yl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2C[C@H](O)[C@@H](O)C2)[nH]1
InChIInChI=1S/C22H18F3N5O4/c23-22(24,25)34-15-4-1-13(2-5-15)29-21(33)12-7-16(17-6-3-14(8-26)28-17)20(27-9-12)30-10-18(31)19(32)11-30/h1-7,9,18-19,28,31-32H,10-11H2,(H,29,33)/t18-,19-/m0/s1
InChIKeyVFAWMZXJCJRCLL-OALUTQOASA-N
MW473.41 g/mol
LogP2.64
Rot. Bonds5

About 5-(5-cyano-1H-pyrrol-2-yl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

5-(5-cyano-1H-pyrrol-2-yl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118045145) has the molecular formula C22H18F3N5O4 and a molecular weight of 473.41 g/mol. Its IUPAC name is 5-(5-cyano-1H-pyrrol-2-yl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(5-cyano-1H-pyrrol-2-yl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
PubChem CID118045145
Molecular FormulaC22H18F3N5O4
Molecular Weight473.41 g/mol
Exact Mass473.13
IUPAC Name5-(5-cyano-1H-pyrrol-2-yl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
SMILESN#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2C[C@H](O)[C@@H](O)C2)[nH]1
InChIInChI=1S/C22H18F3N5O4/c23-22(24,25)34-15-4-1-13(2-5-15)29-21(33)12-7-16(17-6-3-14(8-26)28-17)20(27-9-12)30-10-18(31)19(32)11-30/h1-7,9,18-19,28,31-32H,10-11H2,(H,29,33)/t18-,19-/m0/s1
InChIKeyVFAWMZXJCJRCLL-OALUTQOASA-N
XLogP2.64
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.41
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-cyano-1H-pyrrol-2-yl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(5-cyano-1H-pyrrol-2-yl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118045145) is 5-(5-cyano-1H-pyrrol-2-yl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(5-cyano-1H-pyrrol-2-yl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(5-cyano-1H-pyrrol-2-yl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is N#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2C[C@H](O)[C@@H](O)C2)[nH]1.
What is the InChIKey of 5-(5-cyano-1H-pyrrol-2-yl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
The InChIKey is VFAWMZXJCJRCLL-OALUTQOASA-N. The full InChI is InChI=1S/C22H18F3N5O4/c23-22(24,25)34-15-4-1-13(2-5-15)29-21(33)12-7-16(17-6-3-14(8-26)28-17)20(27-9-12)30-10-18(31)19(32)11-30/h1-7,9,18-19,28,31-32H,10-11H2,(H,29,33)/t18-,19-/m0/s1.
What are the key properties of 5-(5-cyano-1H-pyrrol-2-yl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?
5-(5-cyano-1H-pyrrol-2-yl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 473.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-cyano-1H-pyrrol-2-yl)-6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118045145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).