4-[1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid

C41H40F3N7O7 — CID 135323473

IUPAC4-[1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid
SMILESCc1ccn(-c2cc(C(=O)O)ccc2C(Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OCc3ccccc3)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C41H40F3N7O7/c1-26-14-17-51(48-26)31-20-29(36(52)53)12-13-30(31)35(41(42,43)44)58-34-21-33(46-38(45)47-34)49-18-15-40(16-19-49)22-32(37(54)56-23-27-8-4-2-5-9-27)50(25-40)39(55)57-24-28-10-6-3-7-11-28/h2-14,17,20-21,32,35H,15-16,18-19,22-25H2,1H3,(H,52,53)(H2,45,46,47)/t32-,35?/m0/s1
InChIKeyKEFXQKMBXZFXMY-GYXLRUHFSA-N
MW799.81 g/mol
LogP6.67
Rot. Bonds11

About 4-[1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid

4-[1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid (PubChem CID 135323473) has the molecular formula C41H40F3N7O7 and a molecular weight of 799.81 g/mol. Its IUPAC name is 4-[1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-[1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid
PubChem CID135323473
Molecular FormulaC41H40F3N7O7
Molecular Weight799.81 g/mol
Exact Mass799.29
IUPAC Name4-[1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid
SMILESCc1ccn(-c2cc(C(=O)O)ccc2C(Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OCc3ccccc3)C4)nc(N)n2)C(F)(F)F)n1
InChIInChI=1S/C41H40F3N7O7/c1-26-14-17-51(48-26)31-20-29(36(52)53)12-13-30(31)35(41(42,43)44)58-34-21-33(46-38(45)47-34)49-18-15-40(16-19-49)22-32(37(54)56-23-27-8-4-2-5-9-27)50(25-40)39(55)57-24-28-10-6-3-7-11-28/h2-14,17,20-21,32,35H,15-16,18-19,22-25H2,1H3,(H,52,53)(H2,45,46,47)/t32-,35?/m0/s1
InChIKeyKEFXQKMBXZFXMY-GYXLRUHFSA-N
XLogP6.67
TPSA175.23 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.81
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid?
The IUPAC name of 4-[1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid (CID 135323473) is 4-[1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-[1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 4-[1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid is Cc1ccn(-c2cc(C(=O)O)ccc2C(Oc2cc(N3CCC4(CC3)C[C@@H](C(=O)OCc3ccccc3)N(C(=O)OCc3ccccc3)C4)nc(N)n2)C(F)(F)F)n1.
What is the InChIKey of 4-[1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid?
The InChIKey is KEFXQKMBXZFXMY-GYXLRUHFSA-N. The full InChI is InChI=1S/C41H40F3N7O7/c1-26-14-17-51(48-26)31-20-29(36(52)53)12-13-30(31)35(41(42,43)44)58-34-21-33(46-38(45)47-34)49-18-15-40(16-19-49)22-32(37(54)56-23-27-8-4-2-5-9-27)50(25-40)39(55)57-24-28-10-6-3-7-11-28/h2-14,17,20-21,32,35H,15-16,18-19,22-25H2,1H3,(H,52,53)(H2,45,46,47)/t32-,35?/m0/s1.
What are the key properties of 4-[1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid?
4-[1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid has a molecular weight of 799.81 g/mol, XLogP of 6.67, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-amino-6-[(3S)-2,3-bis(phenylmethoxycarbonyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrimidin-4-yl]oxy-2,2,2-trifluoroethyl]-3-(3-methylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 135323473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).