4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C19H18FN7O — CID 59291951

IUPAC4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESN#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)[C@H](F)C2)nc1
InChIInChI=1S/C19H18FN7O/c20-14-10-27(16-2-1-11(7-21)8-24-16)6-4-15(14)26-17-12-3-5-23-19(12)25-9-13(17)18(22)28/h1-3,5,8-9,14-15H,4,6,10H2,(H2,22,28)(H2,23,25,26)/t14-,15?/m1/s1
InChIKeyOHNNRNYUHNGDNO-GICMACPYSA-N
MW379.40 g/mol
LogP1.96
Rot. Bonds4

About 4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 59291951) has the molecular formula C19H18FN7O and a molecular weight of 379.40 g/mol. Its IUPAC name is 4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID59291951
Molecular FormulaC19H18FN7O
Molecular Weight379.40 g/mol
Exact Mass379.16
IUPAC Name4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESN#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)[C@H](F)C2)nc1
InChIInChI=1S/C19H18FN7O/c20-14-10-27(16-2-1-11(7-21)8-24-16)6-4-15(14)26-17-12-3-5-23-19(12)25-9-13(17)18(22)28/h1-3,5,8-9,14-15H,4,6,10H2,(H2,22,28)(H2,23,25,26)/t14-,15?/m1/s1
InChIKeyOHNNRNYUHNGDNO-GICMACPYSA-N
XLogP1.96
TPSA123.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 59291951) is 4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is N#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)[C@H](F)C2)nc1.
What is the InChIKey of 4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is OHNNRNYUHNGDNO-GICMACPYSA-N. The full InChI is InChI=1S/C19H18FN7O/c20-14-10-27(16-2-1-11(7-21)8-24-16)6-4-15(14)26-17-12-3-5-23-19(12)25-9-13(17)18(22)28/h1-3,5,8-9,14-15H,4,6,10H2,(H2,22,28)(H2,23,25,26)/t14-,15?/m1/s1.
What are the key properties of 4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 379.40 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 59291951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).