ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(piperazine-1-carbonyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

C38H44F3N9O4 — CID 140669190

IUPACethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(piperazine-1-carbonyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(-c5ccc(C(=O)N6CCNCC6)cc5)cc4-n4ccc(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1
InChIInChI=1S/C38H44F3N9O4/c1-3-53-35(52)29-22-37(23-44-29)11-16-48(17-12-37)31-21-32(46-36(42)45-31)54-33(38(39,40)41)28-9-8-27(20-30(28)50-15-10-24(2)47-50)25-4-6-26(7-5-25)34(51)49-18-13-43-14-19-49/h4-10,15,20-21,29,33,43-44H,3,11-14,16-19,22-23H2,1-2H3,(H2,42,45,46)/t29-,33+/m0/s1
InChIKeySYTNHVMXMXNEAL-RYCFQHDISA-N
MW747.82 g/mol
LogP4.46
Rot. Bonds9

About ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(piperazine-1-carbonyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate

ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(piperazine-1-carbonyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 140669190) has the molecular formula C38H44F3N9O4 and a molecular weight of 747.82 g/mol. Its IUPAC name is ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(piperazine-1-carbonyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(piperazine-1-carbonyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
PubChem CID140669190
Molecular FormulaC38H44F3N9O4
Molecular Weight747.82 g/mol
Exact Mass747.35
IUPAC Nameethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(piperazine-1-carbonyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(-c5ccc(C(=O)N6CCNCC6)cc5)cc4-n4ccc(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1
InChIInChI=1S/C38H44F3N9O4/c1-3-53-35(52)29-22-37(23-44-29)11-16-48(17-12-37)31-21-32(46-36(42)45-31)54-33(38(39,40)41)28-9-8-27(20-30(28)50-15-10-24(2)47-50)25-4-6-26(7-5-25)34(51)49-18-13-43-14-19-49/h4-10,15,20-21,29,33,43-44H,3,11-14,16-19,22-23H2,1-2H3,(H2,42,45,46)/t29-,33+/m0/s1
InChIKeySYTNHVMXMXNEAL-RYCFQHDISA-N
XLogP4.46
TPSA152.76 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.82
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(piperazine-1-carbonyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(piperazine-1-carbonyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(piperazine-1-carbonyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 140669190) is ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(piperazine-1-carbonyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(piperazine-1-carbonyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(piperazine-1-carbonyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is CCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(-c5ccc(C(=O)N6CCNCC6)cc5)cc4-n4ccc(C)n4)C(F)(F)F)nc(N)n3)CC2)CN1.
What is the InChIKey of ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(piperazine-1-carbonyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is SYTNHVMXMXNEAL-RYCFQHDISA-N. The full InChI is InChI=1S/C38H44F3N9O4/c1-3-53-35(52)29-22-37(23-44-29)11-16-48(17-12-37)31-21-32(46-36(42)45-31)54-33(38(39,40)41)28-9-8-27(20-30(28)50-15-10-24(2)47-50)25-4-6-26(7-5-25)34(51)49-18-13-43-14-19-49/h4-10,15,20-21,29,33,43-44H,3,11-14,16-19,22-23H2,1-2H3,(H2,42,45,46)/t29-,33+/m0/s1.
What are the key properties of ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(piperazine-1-carbonyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(piperazine-1-carbonyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 747.82 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-8-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-[4-(piperazine-1-carbonyl)phenyl]phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 140669190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).