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

C29H34F6N6O5 — CID 155847582

IUPAC1-(cyclopropylmethyl)-N-[3-(diethylamino)propyl]-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)CCCNC(=O)c1cc(-c2cnc(-c3cccnc3)nc2)cn1CC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N6O.2C2HF3O2/c1-3-30(4-2)12-6-11-27-25(32)23-13-21(18-31(23)17-19-8-9-19)22-15-28-24(29-16-22)20-7-5-10-26-14-20;2*3-2(4,5)1(6)7/h5,7,10,13-16,18-19H,3-4,6,8-9,11-12,17H2,1-2H3,(H,27,32);2*(H,6,7)
InChIKeyXZDMOYZFXMRDRA-UHFFFAOYSA-N
MW660.62 g/mol
LogP5.15
Rot. Bonds11

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

1-(cyclopropylmethyl)-N-[3-(diethylamino)propyl]-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847582) has the molecular formula C29H34F6N6O5 and a molecular weight of 660.62 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-N-[3-(diethylamino)propyl]-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(cyclopropylmethyl)-N-[3-(diethylamino)propyl]-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155847582
Molecular FormulaC29H34F6N6O5
Molecular Weight660.62 g/mol
Exact Mass660.25
IUPAC Name1-(cyclopropylmethyl)-N-[3-(diethylamino)propyl]-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)CCCNC(=O)c1cc(-c2cnc(-c3cccnc3)nc2)cn1CC1CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N6O.2C2HF3O2/c1-3-30(4-2)12-6-11-27-25(32)23-13-21(18-31(23)17-19-8-9-19)22-15-28-24(29-16-22)20-7-5-10-26-14-20;2*3-2(4,5)1(6)7/h5,7,10,13-16,18-19H,3-4,6,8-9,11-12,17H2,1-2H3,(H,27,32);2*(H,6,7)
InChIKeyXZDMOYZFXMRDRA-UHFFFAOYSA-N
XLogP5.15
TPSA150.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.62
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-N-[3-(diethylamino)propyl]-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(cyclopropylmethyl)-N-[3-(diethylamino)propyl]-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155847582) is 1-(cyclopropylmethyl)-N-[3-(diethylamino)propyl]-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-[3-(diethylamino)propyl]-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(cyclopropylmethyl)-N-[3-(diethylamino)propyl]-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is CCN(CC)CCCNC(=O)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-[3-(diethylamino)propyl]-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XZDMOYZFXMRDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O.2C2HF3O2/c1-3-30(4-2)12-6-11-27-25(32)23-13-21(18-31(23)17-19-8-9-19)22-15-28-24(29-16-22)20-7-5-10-26-14-20;2*3-2(4,5)1(6)7/h5,7,10,13-16,18-19H,3-4,6,8-9,11-12,17H2,1-2H3,(H,27,32);2*(H,6,7).
What are the key properties of 1-(cyclopropylmethyl)-N-[3-(diethylamino)propyl]-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
1-(cyclopropylmethyl)-N-[3-(diethylamino)propyl]-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 660.62 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-N-[3-(diethylamino)propyl]-4-(2-pyridin-3-ylpyrimidin-5-yl)pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).