4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide

C29H34F3N7O2 — CID 161383830

IUPAC4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide
SMILESC=C1C=C(C(F)F)C(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)[C@@H](C)C2)=CN1C
InChIInChI=1S/C29H34F3N7O2/c1-18-11-22(27(31)32)23(17-37(18)4)28(40)35-25-12-21(20-14-33-29(34-15-20)38-7-9-41-10-8-38)24(30)13-26(25)39-6-5-36(3)19(2)16-39/h11-15,17,19,27H,1,5-10,16H2,2-4H3,(H,35,40)/t19-/m0/s1
InChIKeyMUSBMYHDQCSNAI-IBGZPJMESA-N
MW569.63 g/mol
LogP3.73
Rot. Bonds6

About 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide

4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide (PubChem CID 161383830) has the molecular formula C29H34F3N7O2 and a molecular weight of 569.63 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide.

Molecular Properties

Compound Name4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide
PubChem CID161383830
Molecular FormulaC29H34F3N7O2
Molecular Weight569.63 g/mol
Exact Mass569.27
IUPAC Name4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide
SMILESC=C1C=C(C(F)F)C(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)[C@@H](C)C2)=CN1C
InChIInChI=1S/C29H34F3N7O2/c1-18-11-22(27(31)32)23(17-37(18)4)28(40)35-25-12-21(20-14-33-29(34-15-20)38-7-9-41-10-8-38)24(30)13-26(25)39-6-5-36(3)19(2)16-39/h11-15,17,19,27H,1,5-10,16H2,2-4H3,(H,35,40)/t19-/m0/s1
InChIKeyMUSBMYHDQCSNAI-IBGZPJMESA-N
XLogP3.73
TPSA77.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.63
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide?
The IUPAC name of 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide (CID 161383830) is 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide.
What is the SMILES notation for 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide?
The canonical SMILES for 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide is C=C1C=C(C(F)F)C(C(=O)Nc2cc(-c3cnc(N4CCOCC4)nc3)c(F)cc2N2CCN(C)[C@@H](C)C2)=CN1C.
What is the InChIKey of 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide?
The InChIKey is MUSBMYHDQCSNAI-IBGZPJMESA-N. The full InChI is InChI=1S/C29H34F3N7O2/c1-18-11-22(27(31)32)23(17-37(18)4)28(40)35-25-12-21(20-14-33-29(34-15-20)38-7-9-41-10-8-38)24(30)13-26(25)39-6-5-36(3)19(2)16-39/h11-15,17,19,27H,1,5-10,16H2,2-4H3,(H,35,40)/t19-/m0/s1.
What are the key properties of 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide?
4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide has a molecular weight of 569.63 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]-1-methyl-6-methylidenepyridine-3-carboxamide is sourced from PubChem (CID 161383830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).