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

C19H18F3N7 — CID 162676034

IUPAC1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile
SMILESCn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2ccc(C#N)nc21
InChIInChI=1S/C19H18F3N7/c1-29-10-14(13-5-4-11(7-23)26-17(13)29)16-15(19(20,21)22)9-25-18(28-16)27-12-3-2-6-24-8-12/h4-5,9-10,12,24H,2-3,6,8H2,1H3,(H,25,27,28)/t12-/m0/s1
InChIKeyUIKSGIZKQSSSKQ-LBPRGKRZSA-N
MW401.40 g/mol
LogP3.08
Rot. Bonds3

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

1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile (PubChem CID 162676034) has the molecular formula C19H18F3N7 and a molecular weight of 401.40 g/mol. Its IUPAC name is 1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile
PubChem CID162676034
Molecular FormulaC19H18F3N7
Molecular Weight401.40 g/mol
Exact Mass401.16
IUPAC Name1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile
SMILESCn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2ccc(C#N)nc21
InChIInChI=1S/C19H18F3N7/c1-29-10-14(13-5-4-11(7-23)26-17(13)29)16-15(19(20,21)22)9-25-18(28-16)27-12-3-2-6-24-8-12/h4-5,9-10,12,24H,2-3,6,8H2,1H3,(H,25,27,28)/t12-/m0/s1
InChIKeyUIKSGIZKQSSSKQ-LBPRGKRZSA-N
XLogP3.08
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile?
The IUPAC name of 1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile (CID 162676034) is 1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile.
What is the SMILES notation for 1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile?
The canonical SMILES for 1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile is Cn1cc(-c2nc(N[C@H]3CCCNC3)ncc2C(F)(F)F)c2ccc(C#N)nc21.
What is the InChIKey of 1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile?
The InChIKey is UIKSGIZKQSSSKQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18F3N7/c1-29-10-14(13-5-4-11(7-23)26-17(13)29)16-15(19(20,21)22)9-25-18(28-16)27-12-3-2-6-24-8-12/h4-5,9-10,12,24H,2-3,6,8H2,1H3,(H,25,27,28)/t12-/m0/s1.
What are the key properties of 1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile?
1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile has a molecular weight of 401.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolo[2,3-b]pyridine-6-carbonitrile is sourced from PubChem (CID 162676034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).