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

C29H26F6N6O5 — CID 155857062

IUPAC1-(cyclopropylmethyl)-N-(2-pyridin-3-ylethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCCc1cccnc1)c1cc(-c2cnc(-c3cccnc3)nc2)cn1CC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24N6O.2C2HF3O2/c32-25(28-10-7-18-3-1-8-26-12-18)23-11-21(17-31(23)16-19-5-6-19)22-14-29-24(30-15-22)20-4-2-9-27-13-20;2*3-2(4,5)1(6)7/h1-4,8-9,11-15,17,19H,5-7,10,16H2,(H,28,32);2*(H,6,7)
InChIKeyDTXFZLZTUWERBH-UHFFFAOYSA-N
MW652.55 g/mol
LogP5.05
Rot. Bonds8

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

1-(cyclopropylmethyl)-N-(2-pyridin-3-ylethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155857062) has the molecular formula C29H26F6N6O5 and a molecular weight of 652.55 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-N-(2-pyridin-3-ylethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(cyclopropylmethyl)-N-(2-pyridin-3-ylethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155857062
Molecular FormulaC29H26F6N6O5
Molecular Weight652.55 g/mol
Exact Mass652.19
IUPAC Name1-(cyclopropylmethyl)-N-(2-pyridin-3-ylethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCCc1cccnc1)c1cc(-c2cnc(-c3cccnc3)nc2)cn1CC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24N6O.2C2HF3O2/c32-25(28-10-7-18-3-1-8-26-12-18)23-11-21(17-31(23)16-19-5-6-19)22-14-29-24(30-15-22)20-4-2-9-27-13-20;2*3-2(4,5)1(6)7/h1-4,8-9,11-15,17,19H,5-7,10,16H2,(H,28,32);2*(H,6,7)
InChIKeyDTXFZLZTUWERBH-UHFFFAOYSA-N
XLogP5.05
TPSA160.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.55
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-(cyclopropylmethyl)-4-(2-phenylpyrimidin-5-yl)-N-(2-pyridin-3-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155843488
N-cyclopentyl-1-(cyclopropylmethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155857425
1-(cyclopropylmethyl)-N-[3-(diethylamino)propyl]-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155847582
1-(cyclopropylmethyl)-N-propyl-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide
CID 97443243
1-(cyclopropylmethyl)-4-(2-phenylpyrimidin-5-yl)-N-(pyridin-3-ylmethyl)pyrrole-2-carboxamide
CID 97443219
1-(cyclopropylmethyl)-N-(3-fluoro-4-methylphenyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824722
1-(cyclopropylmethyl)-N-(2-pyridin-4-ylethyl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155862316
1-(cyclopropylmethyl)-N-(pyridin-2-ylmethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide
CID 97443245
1-(cyclopropylmethyl)-N-(6-methyl-3-pyridinyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide
CID 97385255
1-(cyclopropylmethyl)-N-[3-(dimethylamino)propyl]-4-[2-(dimethylamino)pyrimidin-5-yl]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155841812
1-(cyclopropylmethyl)-4-[2-(dimethylamino)pyrimidin-5-yl]-N-(2-methylphenyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155829816
1-(cyclopropylmethyl)-N-pyridin-3-yl-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)pyrrole-2-carboxamide
CID 97361693

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-N-(2-pyridin-3-ylethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(cyclopropylmethyl)-N-(2-pyridin-3-ylethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155857062) is 1-(cyclopropylmethyl)-N-(2-pyridin-3-ylethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(cyclopropylmethyl)-N-(2-pyridin-3-ylethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(cyclopropylmethyl)-N-(2-pyridin-3-ylethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCCc1cccnc1)c1cc(-c2cnc(-c3cccnc3)nc2)cn1CC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(cyclopropylmethyl)-N-(2-pyridin-3-ylethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DTXFZLZTUWERBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O.2C2HF3O2/c32-25(28-10-7-18-3-1-8-26-12-18)23-11-21(17-31(23)16-19-5-6-19)22-14-29-24(30-15-22)20-4-2-9-27-13-20;2*3-2(4,5)1(6)7/h1-4,8-9,11-15,17,19H,5-7,10,16H2,(H,28,32);2*(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-N-(2-pyridin-3-ylethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
1-(cyclopropylmethyl)-N-(2-pyridin-3-ylethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 652.55 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-N-(2-pyridin-3-ylethyl)-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155857062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).