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

C30H35F4N5O4 — CID 164608098

IUPAC(1-methylcyclobutyl) 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCN(C(=O)OC4(C)CCC4)C3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H35F4N5O4/c1-17-14-39(15-18(2)37(17)4)25-12-23(31)20(19-6-9-38(16-19)28(42)43-29(3)7-5-8-29)10-24(25)36-27(41)21-13-35-26(40)11-22(21)30(32,33)34/h6,10-13,17-18,21H,5,7-9,14-16H2,1-4H3,(H,36,41)/t17-,18+,21?
InChIKeyUMNFWHHVZANBSR-HTZLVSCSSA-N
MW605.63 g/mol
LogP4.79
Rot. Bonds5

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

(1-methylcyclobutyl) 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 164608098) has the molecular formula C30H35F4N5O4 and a molecular weight of 605.63 g/mol. Its IUPAC name is (1-methylcyclobutyl) 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclobutyl) 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID164608098
Molecular FormulaC30H35F4N5O4
Molecular Weight605.63 g/mol
Exact Mass605.26
IUPAC Name(1-methylcyclobutyl) 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate
SMILESC[C@@H]1CN(c2cc(F)c(C3=CCN(C(=O)OC4(C)CCC4)C3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H35F4N5O4/c1-17-14-39(15-18(2)37(17)4)25-12-23(31)20(19-6-9-38(16-19)28(42)43-29(3)7-5-8-29)10-24(25)36-27(41)21-13-35-26(40)11-22(21)30(32,33)34/h6,10-13,17-18,21H,5,7-9,14-16H2,1-4H3,(H,36,41)/t17-,18+,21?
InChIKeyUMNFWHHVZANBSR-HTZLVSCSSA-N
XLogP4.79
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.63
LogP ≤ 54.79
H-Bond Donors ≤ 51
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 (1-methylcyclobutyl) 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of (1-methylcyclobutyl) 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate (CID 164608098) is (1-methylcyclobutyl) 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for (1-methylcyclobutyl) 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for (1-methylcyclobutyl) 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate is C[C@@H]1CN(c2cc(F)c(C3=CCN(C(=O)OC4(C)CCC4)C3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of (1-methylcyclobutyl) 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is UMNFWHHVZANBSR-HTZLVSCSSA-N. The full InChI is InChI=1S/C30H35F4N5O4/c1-17-14-39(15-18(2)37(17)4)25-12-23(31)20(19-6-9-38(16-19)28(42)43-29(3)7-5-8-29)10-24(25)36-27(41)21-13-35-26(40)11-22(21)30(32,33)34/h6,10-13,17-18,21H,5,7-9,14-16H2,1-4H3,(H,36,41)/t17-,18+,21?.
What are the key properties of (1-methylcyclobutyl) 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate?
(1-methylcyclobutyl) 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 605.63 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclobutyl) 3-[2-fluoro-5-[[6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carbonyl]amino]-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 164608098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).