(3R,4S)-4-[2-cyano-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide

C32H40FN9O4 — CID 145052600

IUPAC(3R,4S)-4-[2-cyano-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide
SMILESCOCCNC(=O)N1CC[C@H](Oc2ccc(C3N=CNC(Nc4ccc(N5CCN(C6COC6)CC5)cc4)=N3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C32H40FN9O4/c1-44-15-9-35-32(43)42-10-8-29(27(33)18-42)46-28-7-2-22(16-23(28)17-34)30-36-21-37-31(39-30)38-24-3-5-25(6-4-24)40-11-13-41(14-12-40)26-19-45-20-26/h2-7,16,21,26-27,29-30H,8-15,18-20H2,1H3,(H,35,43)(H2,36,37,38,39)/t27-,29+,30?/m1/s1
InChIKeyNWWDIUHQQQPQRL-XYKBFVPCSA-N
MW633.73 g/mol
LogP2.32
Rot. Bonds9

About (3R,4S)-4-[2-cyano-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide

(3R,4S)-4-[2-cyano-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide (PubChem CID 145052600) has the molecular formula C32H40FN9O4 and a molecular weight of 633.73 g/mol. Its IUPAC name is (3R,4S)-4-[2-cyano-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[2-cyano-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide
PubChem CID145052600
Molecular FormulaC32H40FN9O4
Molecular Weight633.73 g/mol
Exact Mass633.32
IUPAC Name(3R,4S)-4-[2-cyano-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide
SMILESCOCCNC(=O)N1CC[C@H](Oc2ccc(C3N=CNC(Nc4ccc(N5CCN(C6COC6)CC5)cc4)=N3)cc2C#N)[C@H](F)C1
InChIInChI=1S/C32H40FN9O4/c1-44-15-9-35-32(43)42-10-8-29(27(33)18-42)46-28-7-2-22(16-23(28)17-34)30-36-21-37-31(39-30)38-24-3-5-25(6-4-24)40-11-13-41(14-12-40)26-19-45-20-26/h2-7,16,21,26-27,29-30H,8-15,18-20H2,1H3,(H,35,43)(H2,36,37,38,39)/t27-,29+,30?/m1/s1
InChIKeyNWWDIUHQQQPQRL-XYKBFVPCSA-N
XLogP2.32
TPSA139.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.73
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[2-cyano-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide?
The IUPAC name of (3R,4S)-4-[2-cyano-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide (CID 145052600) is (3R,4S)-4-[2-cyano-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-4-[2-cyano-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide?
The canonical SMILES for (3R,4S)-4-[2-cyano-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide is COCCNC(=O)N1CC[C@H](Oc2ccc(C3N=CNC(Nc4ccc(N5CCN(C6COC6)CC5)cc4)=N3)cc2C#N)[C@H](F)C1.
What is the InChIKey of (3R,4S)-4-[2-cyano-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide?
The InChIKey is NWWDIUHQQQPQRL-XYKBFVPCSA-N. The full InChI is InChI=1S/C32H40FN9O4/c1-44-15-9-35-32(43)42-10-8-29(27(33)18-42)46-28-7-2-22(16-23(28)17-34)30-36-21-37-31(39-30)38-24-3-5-25(6-4-24)40-11-13-41(14-12-40)26-19-45-20-26/h2-7,16,21,26-27,29-30H,8-15,18-20H2,1H3,(H,35,43)(H2,36,37,38,39)/t27-,29+,30?/m1/s1.
What are the key properties of (3R,4S)-4-[2-cyano-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide?
(3R,4S)-4-[2-cyano-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide has a molecular weight of 633.73 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[2-cyano-4-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,4-dihydro-1,3,5-triazin-4-yl]phenoxy]-3-fluoro-N-(2-methoxyethyl)piperidine-1-carboxamide is sourced from PubChem (CID 145052600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).