4-[[(3S,4R)-1-[5-cyano-4-(methylamino)-2-pyridinyl]-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylmethyl)pyridine-3-carboxamide

C24H25FN8O — CID 58439968

IUPAC4-[[(3S,4R)-1-[5-cyano-4-(methylamino)-2-pyridinyl]-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylmethyl)pyridine-3-carboxamide
SMILESCNc1cc(N2CCC(Nc3cc(Cc4ccccn4)ncc3C(N)=O)[C@@H](F)C2)ncc1C#N
InChIInChI=1S/C24H25FN8O/c1-28-21-10-23(31-12-15(21)11-26)33-7-5-20(19(25)14-33)32-22-9-17(30-13-18(22)24(27)34)8-16-4-2-3-6-29-16/h2-4,6,9-10,12-13,19-20H,5,7-8,14H2,1H3,(H2,27,34)(H,28,31)(H,30,32)/t19-,20?/m0/s1
InChIKeyFSVHUFWZOQMEPB-XJDOXCRVSA-N
MW460.52 g/mol
LogP2.50
Rot. Bonds7

About 4-[[(3S,4R)-1-[5-cyano-4-(methylamino)-2-pyridinyl]-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylmethyl)pyridine-3-carboxamide

4-[[(3S,4R)-1-[5-cyano-4-(methylamino)-2-pyridinyl]-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 58439968) has the molecular formula C24H25FN8O and a molecular weight of 460.52 g/mol. Its IUPAC name is 4-[[(3S,4R)-1-[5-cyano-4-(methylamino)-2-pyridinyl]-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[(3S,4R)-1-[5-cyano-4-(methylamino)-2-pyridinyl]-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylmethyl)pyridine-3-carboxamide
PubChem CID58439968
Molecular FormulaC24H25FN8O
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name4-[[(3S,4R)-1-[5-cyano-4-(methylamino)-2-pyridinyl]-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylmethyl)pyridine-3-carboxamide
SMILESCNc1cc(N2CCC(Nc3cc(Cc4ccccn4)ncc3C(N)=O)[C@@H](F)C2)ncc1C#N
InChIInChI=1S/C24H25FN8O/c1-28-21-10-23(31-12-15(21)11-26)33-7-5-20(19(25)14-33)32-22-9-17(30-13-18(22)24(27)34)8-16-4-2-3-6-29-16/h2-4,6,9-10,12-13,19-20H,5,7-8,14H2,1H3,(H2,27,34)(H,28,31)(H,30,32)/t19-,20?/m0/s1
InChIKeyFSVHUFWZOQMEPB-XJDOXCRVSA-N
XLogP2.50
TPSA132.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,4R)-1-[5-cyano-4-(methylamino)-2-pyridinyl]-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 4-[[(3S,4R)-1-[5-cyano-4-(methylamino)-2-pyridinyl]-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylmethyl)pyridine-3-carboxamide (CID 58439968) is 4-[[(3S,4R)-1-[5-cyano-4-(methylamino)-2-pyridinyl]-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 4-[[(3S,4R)-1-[5-cyano-4-(methylamino)-2-pyridinyl]-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 4-[[(3S,4R)-1-[5-cyano-4-(methylamino)-2-pyridinyl]-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylmethyl)pyridine-3-carboxamide is CNc1cc(N2CCC(Nc3cc(Cc4ccccn4)ncc3C(N)=O)[C@@H](F)C2)ncc1C#N.
What is the InChIKey of 4-[[(3S,4R)-1-[5-cyano-4-(methylamino)-2-pyridinyl]-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is FSVHUFWZOQMEPB-XJDOXCRVSA-N. The full InChI is InChI=1S/C24H25FN8O/c1-28-21-10-23(31-12-15(21)11-26)33-7-5-20(19(25)14-33)32-22-9-17(30-13-18(22)24(27)34)8-16-4-2-3-6-29-16/h2-4,6,9-10,12-13,19-20H,5,7-8,14H2,1H3,(H2,27,34)(H,28,31)(H,30,32)/t19-,20?/m0/s1.
What are the key properties of 4-[[(3S,4R)-1-[5-cyano-4-(methylamino)-2-pyridinyl]-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylmethyl)pyridine-3-carboxamide?
4-[[(3S,4R)-1-[5-cyano-4-(methylamino)-2-pyridinyl]-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 460.52 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,4R)-1-[5-cyano-4-(methylamino)-2-pyridinyl]-3-fluoropiperidin-4-yl]amino]-6-(pyridin-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 58439968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).