(3,3-difluorocyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C30H34F5N5O4 — CID 137377162

IUPAC(3,3-difluorocyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCN(C(=O)OC4CC(F)(F)C4)CC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H34F5N5O4/c1-16-14-40(15-17(2)38(16)3)25-10-23(31)20(8-24(25)37-28(42)22-13-36-26(41)9-21(22)27(32)33)18-4-6-39(7-5-18)29(43)44-19-11-30(34,35)12-19/h4,8-10,13,16-17,19,27H,5-7,11-12,14-15H2,1-3H3,(H,36,41)(H,37,42)/t16-,17+
InChIKeyLDLPWKDYKVBJTG-CALCHBBNSA-N
MW623.62 g/mol
LogP5.26
Rot. Bonds6

About (3,3-difluorocyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate

(3,3-difluorocyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 137377162) has the molecular formula C30H34F5N5O4 and a molecular weight of 623.62 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID137377162
Molecular FormulaC30H34F5N5O4
Molecular Weight623.62 g/mol
Exact Mass623.25
IUPAC Name(3,3-difluorocyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCN(C(=O)OC4CC(F)(F)C4)CC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H34F5N5O4/c1-16-14-40(15-17(2)38(16)3)25-10-23(31)20(8-24(25)37-28(42)22-13-36-26(41)9-21(22)27(32)33)18-4-6-39(7-5-18)29(43)44-19-11-30(34,35)12-19/h4,8-10,13,16-17,19,27H,5-7,11-12,14-15H2,1-3H3,(H,36,41)(H,37,42)/t16-,17+
InChIKeyLDLPWKDYKVBJTG-CALCHBBNSA-N
XLogP5.26
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.62
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of (3,3-difluorocyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 137377162) is (3,3-difluorocyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for (3,3-difluorocyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for (3,3-difluorocyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is C[C@@H]1CN(c2cc(F)c(C3=CCN(C(=O)OC4CC(F)(F)C4)CC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)F)C[C@H](C)N1C.
What is the InChIKey of (3,3-difluorocyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LDLPWKDYKVBJTG-CALCHBBNSA-N. The full InChI is InChI=1S/C30H34F5N5O4/c1-16-14-40(15-17(2)38(16)3)25-10-23(31)20(8-24(25)37-28(42)22-13-36-26(41)9-21(22)27(32)33)18-4-6-39(7-5-18)29(43)44-19-11-30(34,35)12-19/h4,8-10,13,16-17,19,27H,5-7,11-12,14-15H2,1-3H3,(H,36,41)(H,37,42)/t16-,17+.
What are the key properties of (3,3-difluorocyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
(3,3-difluorocyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 623.62 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl) 4-[5-[[4-(difluoromethyl)-6-oxo-1H-pyridine-3-carbonyl]amino]-2-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 137377162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).