N-[5-fluoro-2-methyl-3-[[(3S)-3-methyl-4-(1,3-oxazole-5-carbonyl)piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide

C24H26FN5O3 — CID 90204746

IUPACN-[5-fluoro-2-methyl-3-[[(3S)-3-methyl-4-(1,3-oxazole-5-carbonyl)piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)c4cnco4)[C@@H](C)C3)c2C)cn1
InChIInChI=1S/C24H26FN5O3/c1-15-4-5-18(10-27-15)23(31)28-21-9-20(25)8-19(17(21)3)13-29-6-7-30(16(2)12-29)24(32)22-11-26-14-33-22/h4-5,8-11,14,16H,6-7,12-13H2,1-3H3,(H,28,31)/t16-/m0/s1
InChIKeyFMRVXXIRQBPEOD-INIZCTEOSA-N
MW451.50 g/mol
LogP3.42
Rot. Bonds5

About N-[5-fluoro-2-methyl-3-[[(3S)-3-methyl-4-(1,3-oxazole-5-carbonyl)piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide

N-[5-fluoro-2-methyl-3-[[(3S)-3-methyl-4-(1,3-oxazole-5-carbonyl)piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide (PubChem CID 90204746) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[5-fluoro-2-methyl-3-[[(3S)-3-methyl-4-(1,3-oxazole-5-carbonyl)piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-fluoro-2-methyl-3-[[(3S)-3-methyl-4-(1,3-oxazole-5-carbonyl)piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
PubChem CID90204746
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC NameN-[5-fluoro-2-methyl-3-[[(3S)-3-methyl-4-(1,3-oxazole-5-carbonyl)piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)c4cnco4)[C@@H](C)C3)c2C)cn1
InChIInChI=1S/C24H26FN5O3/c1-15-4-5-18(10-27-15)23(31)28-21-9-20(25)8-19(17(21)3)13-29-6-7-30(16(2)12-29)24(32)22-11-26-14-33-22/h4-5,8-11,14,16H,6-7,12-13H2,1-3H3,(H,28,31)/t16-/m0/s1
InChIKeyFMRVXXIRQBPEOD-INIZCTEOSA-N
XLogP3.42
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-2-methyl-3-[[(3S)-3-methyl-4-(1,3-oxazole-5-carbonyl)piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[5-fluoro-2-methyl-3-[[(3S)-3-methyl-4-(1,3-oxazole-5-carbonyl)piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide (CID 90204746) is N-[5-fluoro-2-methyl-3-[[(3S)-3-methyl-4-(1,3-oxazole-5-carbonyl)piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[5-fluoro-2-methyl-3-[[(3S)-3-methyl-4-(1,3-oxazole-5-carbonyl)piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[5-fluoro-2-methyl-3-[[(3S)-3-methyl-4-(1,3-oxazole-5-carbonyl)piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide is Cc1ccc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)c4cnco4)[C@@H](C)C3)c2C)cn1.
What is the InChIKey of N-[5-fluoro-2-methyl-3-[[(3S)-3-methyl-4-(1,3-oxazole-5-carbonyl)piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide?
The InChIKey is FMRVXXIRQBPEOD-INIZCTEOSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-15-4-5-18(10-27-15)23(31)28-21-9-20(25)8-19(17(21)3)13-29-6-7-30(16(2)12-29)24(32)22-11-26-14-33-22/h4-5,8-11,14,16H,6-7,12-13H2,1-3H3,(H,28,31)/t16-/m0/s1.
What are the key properties of N-[5-fluoro-2-methyl-3-[[(3S)-3-methyl-4-(1,3-oxazole-5-carbonyl)piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide?
N-[5-fluoro-2-methyl-3-[[(3S)-3-methyl-4-(1,3-oxazole-5-carbonyl)piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-2-methyl-3-[[(3S)-3-methyl-4-(1,3-oxazole-5-carbonyl)piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 90204746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).