N-[5-[2-fluoro-5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide

C33H39F4N5O2 — CID 137376301

IUPACN-[5-[2-fluoro-5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cc(CN4CC[C@@H](C(C)C)C4)ccc3F)ccc2N2CCN(C)CC2)cn1
InChIInChI=1S/C33H39F4N5O2/c1-21(2)24-9-10-41(20-24)19-22-5-7-28(34)25(15-22)23-6-8-30(42-13-11-40(3)12-14-42)29(16-23)39-32(43)26-18-38-31(44-4)17-27(26)33(35,36)37/h5-8,15-18,21,24H,9-14,19-20H2,1-4H3,(H,39,43)/t24-/m1/s1
InChIKeyOMVDNRLZCSQGNL-XMMPIXPASA-N
MW613.70 g/mol
LogP6.40
Rot. Bonds8

About N-[5-[2-fluoro-5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide

N-[5-[2-fluoro-5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 137376301) has the molecular formula C33H39F4N5O2 and a molecular weight of 613.70 g/mol. Its IUPAC name is N-[5-[2-fluoro-5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-fluoro-5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID137376301
Molecular FormulaC33H39F4N5O2
Molecular Weight613.70 g/mol
Exact Mass613.30
IUPAC NameN-[5-[2-fluoro-5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cc(CN4CC[C@@H](C(C)C)C4)ccc3F)ccc2N2CCN(C)CC2)cn1
InChIInChI=1S/C33H39F4N5O2/c1-21(2)24-9-10-41(20-24)19-22-5-7-28(34)25(15-22)23-6-8-30(42-13-11-40(3)12-14-42)29(16-23)39-32(43)26-18-38-31(44-4)17-27(26)33(35,36)37/h5-8,15-18,21,24H,9-14,19-20H2,1-4H3,(H,39,43)/t24-/m1/s1
InChIKeyOMVDNRLZCSQGNL-XMMPIXPASA-N
XLogP6.40
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.70
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-[2-fluoro-5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-fluoro-5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[2-fluoro-5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide (CID 137376301) is N-[5-[2-fluoro-5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[2-fluoro-5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[2-fluoro-5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide is COc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3cc(CN4CC[C@@H](C(C)C)C4)ccc3F)ccc2N2CCN(C)CC2)cn1.
What is the InChIKey of N-[5-[2-fluoro-5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is OMVDNRLZCSQGNL-XMMPIXPASA-N. The full InChI is InChI=1S/C33H39F4N5O2/c1-21(2)24-9-10-41(20-24)19-22-5-7-28(34)25(15-22)23-6-8-30(42-13-11-40(3)12-14-42)29(16-23)39-32(43)26-18-38-31(44-4)17-27(26)33(35,36)37/h5-8,15-18,21,24H,9-14,19-20H2,1-4H3,(H,39,43)/t24-/m1/s1.
What are the key properties of N-[5-[2-fluoro-5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-[2-fluoro-5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 613.70 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-fluoro-5-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 137376301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).