N-[3-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,4-difluoro-6-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C29H30F5N5O3 — CID 138458700

About N-[3-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,4-difluoro-6-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[3-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,4-difluoro-6-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138458700) has the molecular formula C29H30F5N5O3 and a molecular weight of 591.58 g/mol. Its IUPAC name is N-[3-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,4-difluoro-6-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,4-difluoro-6-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 138458700
• Molecular Formula: C29H30F5N5O3
• Molecular Weight: 591.58 g/mol
• Exact Mass: 591.23
• IUPAC Name: N-[3-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,4-difluoro-6-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: CC1CN(c2cc(F)c(-c3ccc(OCC4CC4)nc3)c(F)c2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@@H](C)N1C
• InChI: InChI=1S/C29H30F5N5O3/c1-15-12-39(13-16(2)38(15)3)22-9-21(30)25(18-6-7-24(36-10-18)42-14-17-4-5-17)26(31)27(22)37-28(41)19-11-35-23(40)8-20(19)29(32,33)34/h6-11,15-17H,4-5,12-14H2,1-3H3,(H,35,40)(H,37,41)/t15-,16?/m1/s1
• InChIKey: DCZCMPJUEDUQFA-AAFJCEBUSA-N
• XLogP: 5.30
• TPSA: 90.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.58
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,4-difluoro-6-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[3-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,4-difluoro-6-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138458700) is N-[3-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,4-difluoro-6-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,4-difluoro-6-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[3-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,4-difluoro-6-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC1CN(c2cc(F)c(-c3ccc(OCC4CC4)nc3)c(F)c2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@@H](C)N1C.

What is the InChIKey of N-[3-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,4-difluoro-6-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is DCZCMPJUEDUQFA-AAFJCEBUSA-N. The full InChI is InChI=1S/C29H30F5N5O3/c1-15-12-39(13-16(2)38(15)3)22-9-21(30)25(18-6-7-24(36-10-18)42-14-17-4-5-17)26(31)27(22)37-28(41)19-11-35-23(40)8-20(19)29(32,33)34/h6-11,15-17H,4-5,12-14H2,1-3H3,(H,35,40)(H,37,41)/t15-,16?/m1/s1.

What are the key properties of N-[3-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,4-difluoro-6-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[3-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,4-difluoro-6-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 591.58 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,4-difluoro-6-[(3R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138458700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).