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

C37H44F3N7O4 — CID 146191265

IUPACpropan-2-yl (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCc1ccn(-c2cc(-c3ccc(OC(C)C)cc3)ccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)OC(C)C)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C37H44F3N7O4/c1-22(2)49-27-9-6-25(7-10-27)26-8-11-28(30(18-26)47-15-12-24(5)45-47)33(37(38,39)40)51-32-19-31(43-35(41)44-32)46-16-13-36(14-17-46)20-29(42-21-36)34(48)50-23(3)4/h6-12,15,18-19,22-23,29,33,42H,13-14,16-17,20-21H2,1-5H3,(H2,41,43,44)/t29-,33?/m0/s1
InChIKeyLMPGBKVSVVZKDC-WXTKOERCSA-N
MW707.80 g/mol
LogP6.59
Rot. Bonds10

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

propan-2-yl (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (PubChem CID 146191265) has the molecular formula C37H44F3N7O4 and a molecular weight of 707.80 g/mol. Its IUPAC name is propan-2-yl (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
PubChem CID146191265
Molecular FormulaC37H44F3N7O4
Molecular Weight707.80 g/mol
Exact Mass707.34
IUPAC Namepropan-2-yl (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
SMILESCc1ccn(-c2cc(-c3ccc(OC(C)C)cc3)ccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)OC(C)C)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C37H44F3N7O4/c1-22(2)49-27-9-6-25(7-10-27)26-8-11-28(30(18-26)47-15-12-24(5)45-47)33(37(38,39)40)51-32-19-31(43-35(41)44-32)46-16-13-36(14-17-46)20-29(42-21-36)34(48)50-23(3)4/h6-12,15,18-19,22-23,29,33,42H,13-14,16-17,20-21H2,1-5H3,(H2,41,43,44)/t29-,33?/m0/s1
InChIKeyLMPGBKVSVVZKDC-WXTKOERCSA-N
XLogP6.59
TPSA129.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.80
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The IUPAC name of propan-2-yl (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate (CID 146191265) is propan-2-yl (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The canonical SMILES for propan-2-yl (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is Cc1ccn(-c2cc(-c3ccc(OC(C)C)cc3)ccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)OC(C)C)C4)nc(N)n2)C(F)(F)F)n1.
What is the InChIKey of propan-2-yl (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
The InChIKey is LMPGBKVSVVZKDC-WXTKOERCSA-N. The full InChI is InChI=1S/C37H44F3N7O4/c1-22(2)49-27-9-6-25(7-10-27)26-8-11-28(30(18-26)47-15-12-24(5)45-47)33(37(38,39)40)51-32-19-31(43-35(41)44-32)46-16-13-36(14-17-46)20-29(42-21-36)34(48)50-23(3)4/h6-12,15,18-19,22-23,29,33,42H,13-14,16-17,20-21H2,1-5H3,(H2,41,43,44)/t29-,33?/m0/s1.
What are the key properties of propan-2-yl (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate?
propan-2-yl (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate has a molecular weight of 707.80 g/mol, XLogP of 6.59, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-8-[2-amino-6-[2,2,2-trifluoro-1-[2-(3-methylpyrazol-1-yl)-4-(4-propan-2-yloxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 146191265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).