N-(4-cyanophenyl)-4-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide

C22H20F3N7O — CID 171102419

IUPACN-(4-cyanophenyl)-4-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESN#Cc1ccc(NC(=O)c2cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]2)cc1
InChIInChI=1S/C22H20F3N7O/c23-22(24,25)17-12-29-21(31-16-2-1-7-27-11-16)32-19(17)14-8-18(28-10-14)20(33)30-15-5-3-13(9-26)4-6-15/h3-6,8,10,12,16,27-28H,1-2,7,11H2,(H,30,33)(H,29,31,32)/t16-/m0/s1
InChIKeyMVSPXMGIWLRKLE-INIZCTEOSA-N
MW455.44 g/mol
LogP3.78
Rot. Bonds5

About N-(4-cyanophenyl)-4-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide

N-(4-cyanophenyl)-4-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 171102419) has the molecular formula C22H20F3N7O and a molecular weight of 455.44 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-4-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID171102419
Molecular FormulaC22H20F3N7O
Molecular Weight455.44 g/mol
Exact Mass455.17
IUPAC NameN-(4-cyanophenyl)-4-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
SMILESN#Cc1ccc(NC(=O)c2cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]2)cc1
InChIInChI=1S/C22H20F3N7O/c23-22(24,25)17-12-29-21(31-16-2-1-7-27-11-16)32-19(17)14-8-18(28-10-14)20(33)30-15-5-3-13(9-26)4-6-15/h3-6,8,10,12,16,27-28H,1-2,7,11H2,(H,30,33)(H,29,31,32)/t16-/m0/s1
InChIKeyMVSPXMGIWLRKLE-INIZCTEOSA-N
XLogP3.78
TPSA118.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-4-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(4-cyanophenyl)-4-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide (CID 171102419) is N-(4-cyanophenyl)-4-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(4-cyanophenyl)-4-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(4-cyanophenyl)-4-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is N#Cc1ccc(NC(=O)c2cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-4-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is MVSPXMGIWLRKLE-INIZCTEOSA-N. The full InChI is InChI=1S/C22H20F3N7O/c23-22(24,25)17-12-29-21(31-16-2-1-7-27-11-16)32-19(17)14-8-18(28-10-14)20(33)30-15-5-3-13(9-26)4-6-15/h3-6,8,10,12,16,27-28H,1-2,7,11H2,(H,30,33)(H,29,31,32)/t16-/m0/s1.
What are the key properties of N-(4-cyanophenyl)-4-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide?
N-(4-cyanophenyl)-4-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 455.44 g/mol, XLogP of 3.78, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-4-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 171102419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).