N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C28H29F4N5O3 — CID 145360127

About N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 145360127) has the molecular formula C28H29F4N5O3 and a molecular weight of 559.56 g/mol. Its IUPAC name is N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 145360127
• Molecular Formula: C28H29F4N5O3
• Molecular Weight: 559.56 g/mol
• Exact Mass: 559.22
• IUPAC Name: N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: CN(C)[C@H]1CCN(c2cc(F)c(-c3ccc(OCC4CC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C1
• InChI: InChI=1S/C28H29F4N5O3/c1-36(2)18-7-8-37(14-18)24-11-22(29)19(17-5-6-26(34-12-17)40-15-16-3-4-16)9-23(24)35-27(39)20-13-33-25(38)10-21(20)28(30,31)32/h5-6,9-13,16,18H,3-4,7-8,14-15H2,1-2H3,(H,33,38)(H,35,39)/t18-/m0/s1
• InChIKey: VGQSGFWDYVGYHX-SFHVURJKSA-N
• XLogP: 4.78
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.56
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 145360127) is N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CN(C)[C@H]1CCN(c2cc(F)c(-c3ccc(OCC4CC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C1.

What is the InChIKey of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is VGQSGFWDYVGYHX-SFHVURJKSA-N. The full InChI is InChI=1S/C28H29F4N5O3/c1-36(2)18-7-8-37(14-18)24-11-22(29)19(17-5-6-26(34-12-17)40-15-16-3-4-16)9-23(24)35-27(39)20-13-33-25(38)10-21(20)28(30,31)32/h5-6,9-13,16,18H,3-4,7-8,14-15H2,1-2H3,(H,33,38)(H,35,39)/t18-/m0/s1.

What are the key properties of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 559.56 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 145360127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).