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

C19H20F3N7O — CID 162663708

IUPACN-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCNC(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C19H20F3N7O/c1-23-17(30)14-5-4-11-12(8-25-16(11)28-14)15-13(19(20,21)22)9-26-18(29-15)27-10-3-2-6-24-7-10/h4-5,8-10,24H,2-3,6-7H2,1H3,(H,23,30)(H,25,28)(H,26,27,29)/t10-/m0/s1
InChIKeyKNKBXFUDTNASDX-JTQLQIEISA-N
MW419.41 g/mol
LogP2.56
Rot. Bonds4

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

N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 162663708) has the molecular formula C19H20F3N7O and a molecular weight of 419.41 g/mol. Its IUPAC name is N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID162663708
Molecular FormulaC19H20F3N7O
Molecular Weight419.41 g/mol
Exact Mass419.17
IUPAC NameN-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCNC(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C19H20F3N7O/c1-23-17(30)14-5-4-11-12(8-25-16(11)28-14)15-13(19(20,21)22)9-26-18(29-15)27-10-3-2-6-24-7-10/h4-5,8-10,24H,2-3,6-7H2,1H3,(H,23,30)(H,25,28)(H,26,27,29)/t10-/m0/s1
InChIKeyKNKBXFUDTNASDX-JTQLQIEISA-N
XLogP2.56
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide (CID 162663708) is N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide is CNC(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1.
What is the InChIKey of N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is KNKBXFUDTNASDX-JTQLQIEISA-N. The full InChI is InChI=1S/C19H20F3N7O/c1-23-17(30)14-5-4-11-12(8-25-16(11)28-14)15-13(19(20,21)22)9-26-18(29-15)27-10-3-2-6-24-7-10/h4-5,8-10,24H,2-3,6-7H2,1H3,(H,23,30)(H,25,28)(H,26,27,29)/t10-/m0/s1.
What are the key properties of N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 419.41 g/mol, XLogP of 2.56, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162663708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).