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

C28H29F4N5O3 — CID 164607938

IUPACN-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3ccc(OCC4CC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CCN1C
InChIInChI=1S/C28H29F4N5O3/c1-16-14-37(8-7-36(16)2)24-11-22(29)19(18-5-6-26(34-12-18)40-15-17-3-4-17)9-23(24)35-27(39)20-13-33-25(38)10-21(20)28(30,31)32/h5-6,9-13,16-17,20H,3-4,7-8,14-15H2,1-2H3,(H,35,39)/t16-,20?/m0/s1
InChIKeyXSAUKCGYDJRGFN-DJZRFWRSSA-N
MW559.56 g/mol
LogP4.47
Rot. Bonds7

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

N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607938) 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)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607938
Molecular FormulaC28H29F4N5O3
Molecular Weight559.56 g/mol
Exact Mass559.22
IUPAC NameN-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3ccc(OCC4CC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CCN1C
InChIInChI=1S/C28H29F4N5O3/c1-16-14-37(8-7-36(16)2)24-11-22(29)19(18-5-6-26(34-12-18)40-15-17-3-4-17)9-23(24)35-27(39)20-13-33-25(38)10-21(20)28(30,31)32/h5-6,9-13,16-17,20H,3-4,7-8,14-15H2,1-2H3,(H,35,39)/t16-,20?/m0/s1
InChIKeyXSAUKCGYDJRGFN-DJZRFWRSSA-N
XLogP4.47
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607938) is N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@H]1CN(c2cc(F)c(-c3ccc(OCC4CC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CCN1C.
What is the InChIKey of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is XSAUKCGYDJRGFN-DJZRFWRSSA-N. The full InChI is InChI=1S/C28H29F4N5O3/c1-16-14-37(8-7-36(16)2)24-11-22(29)19(18-5-6-26(34-12-18)40-15-17-3-4-17)9-23(24)35-27(39)20-13-33-25(38)10-21(20)28(30,31)32/h5-6,9-13,16-17,20H,3-4,7-8,14-15H2,1-2H3,(H,35,39)/t16-,20?/m0/s1.
What are the key properties of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 559.56 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 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)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).