N-cyclopentyl-1-(cyclopropylmethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C25H26F3N5O3 — CID 155857425

IUPACN-cyclopentyl-1-(cyclopropylmethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCCC1)c1cc(-c2cnc(-c3cccnc3)nc2)cn1CC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N5O.C2HF3O2/c29-23(27-20-5-1-2-6-20)21-10-18(15-28(21)14-16-7-8-16)19-12-25-22(26-13-19)17-4-3-9-24-11-17;3-2(4,5)1(6)7/h3-4,9-13,15-16,20H,1-2,5-8,14H2,(H,27,29);(H,6,7)
InChIKeyQBYCLAPCNHAMHZ-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.72
Rot. Bonds6

About N-cyclopentyl-1-(cyclopropylmethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

N-cyclopentyl-1-(cyclopropylmethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155857425) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is N-cyclopentyl-1-(cyclopropylmethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopentyl-1-(cyclopropylmethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155857425
Molecular FormulaC25H26F3N5O3
Molecular Weight501.51 g/mol
Exact Mass501.20
IUPAC NameN-cyclopentyl-1-(cyclopropylmethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCCC1)c1cc(-c2cnc(-c3cccnc3)nc2)cn1CC1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N5O.C2HF3O2/c29-23(27-20-5-1-2-6-20)21-10-18(15-28(21)14-16-7-8-16)19-12-25-22(26-13-19)17-4-3-9-24-11-17;3-2(4,5)1(6)7/h3-4,9-13,15-16,20H,1-2,5-8,14H2,(H,27,29);(H,6,7)
InChIKeyQBYCLAPCNHAMHZ-UHFFFAOYSA-N
XLogP4.72
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-1-(cyclopropylmethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopentyl-1-(cyclopropylmethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155857425) is N-cyclopentyl-1-(cyclopropylmethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopentyl-1-(cyclopropylmethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopentyl-1-(cyclopropylmethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CCCC1)c1cc(-c2cnc(-c3cccnc3)nc2)cn1CC1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopentyl-1-(cyclopropylmethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QBYCLAPCNHAMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O.C2HF3O2/c29-23(27-20-5-1-2-6-20)21-10-18(15-28(21)14-16-7-8-16)19-12-25-22(26-13-19)17-4-3-9-24-11-17;3-2(4,5)1(6)7/h3-4,9-13,15-16,20H,1-2,5-8,14H2,(H,27,29);(H,6,7).
What are the key properties of N-cyclopentyl-1-(cyclopropylmethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
N-cyclopentyl-1-(cyclopropylmethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 501.51 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-1-(cyclopropylmethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).