3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile

C18H16F3N7 — CID 142751761

IUPAC3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
SMILESN#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C18H16F3N7/c19-18(20,21)14-9-25-17(27-11-2-1-5-23-7-11)28-15(14)13-8-24-16-12(13)4-3-10(6-22)26-16/h3-4,8-9,11,23H,1-2,5,7H2,(H,24,26)(H,25,27,28)/t11-/m0/s1
InChIKeyLBVWNRFNOZHXGU-NSHDSACASA-N
MW387.37 g/mol
LogP3.07
Rot. Bonds3

About 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile

3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile (PubChem CID 142751761) has the molecular formula C18H16F3N7 and a molecular weight of 387.37 g/mol. Its IUPAC name is 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
PubChem CID142751761
Molecular FormulaC18H16F3N7
Molecular Weight387.37 g/mol
Exact Mass387.14
IUPAC Name3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
SMILESN#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C18H16F3N7/c19-18(20,21)14-9-25-17(27-11-2-1-5-23-7-11)28-15(14)13-8-24-16-12(13)4-3-10(6-22)26-16/h3-4,8-9,11,23H,1-2,5,7H2,(H,24,26)(H,25,27,28)/t11-/m0/s1
InChIKeyLBVWNRFNOZHXGU-NSHDSACASA-N
XLogP3.07
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?
The IUPAC name of 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile (CID 142751761) is 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile.
What is the SMILES notation for 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?
The canonical SMILES for 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile is N#Cc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1.
What is the InChIKey of 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?
The InChIKey is LBVWNRFNOZHXGU-NSHDSACASA-N. The full InChI is InChI=1S/C18H16F3N7/c19-18(20,21)14-9-25-17(27-11-2-1-5-23-7-11)28-15(14)13-8-24-16-12(13)4-3-10(6-22)26-16/h3-4,8-9,11,23H,1-2,5,7H2,(H,24,26)(H,25,27,28)/t11-/m0/s1.
What are the key properties of 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?
3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile has a molecular weight of 387.37 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile is sourced from PubChem (CID 142751761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).