N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide

C29H32F3N5O3 — CID 138551685

IUPACN-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3ccc(OCC4CC4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)CCN1C
InChIInChI=1S/C29H32F3N5O3/c1-17-14-37(9-8-35(17)2)25-12-23(30)20(19-6-7-26(33-13-19)40-16-18-4-5-18)10-24(25)34-29(39)22-15-36(3)27(38)11-21(22)28(31)32/h6-7,10-13,15,17-18,28H,4-5,8-9,14,16H2,1-3H3,(H,34,39)/t17-/m0/s1
InChIKeyQSRBIBQPRKNDSR-KRWDZBQOSA-N
MW555.60 g/mol
LogP4.71
Rot. Bonds8

About N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide

N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 138551685) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide
PubChem CID138551685
Molecular FormulaC29H32F3N5O3
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC NameN-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3ccc(OCC4CC4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)CCN1C
InChIInChI=1S/C29H32F3N5O3/c1-17-14-37(9-8-35(17)2)25-12-23(30)20(19-6-7-26(33-13-19)40-16-18-4-5-18)10-24(25)34-29(39)22-15-36(3)27(38)11-21(22)28(31)32/h6-7,10-13,15,17-18,28H,4-5,8-9,14,16H2,1-3H3,(H,34,39)/t17-/m0/s1
InChIKeyQSRBIBQPRKNDSR-KRWDZBQOSA-N
XLogP4.71
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-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]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide?
The IUPAC name of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide (CID 138551685) is N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide?
The canonical SMILES for N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide is C[C@H]1CN(c2cc(F)c(-c3ccc(OCC4CC4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)CCN1C.
What is the InChIKey of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide?
The InChIKey is QSRBIBQPRKNDSR-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c1-17-14-37(9-8-35(17)2)25-12-23(30)20(19-6-7-26(33-13-19)40-16-18-4-5-18)10-24(25)34-29(39)22-15-36(3)27(38)11-21(22)28(31)32/h6-7,10-13,15,17-18,28H,4-5,8-9,14,16H2,1-3H3,(H,34,39)/t17-/m0/s1.
What are the key properties of N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide?
N-[5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 555.60 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]-4-(difluoromethyl)-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 138551685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).