methyl 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C30H27F2N3O4 — CID 71264636

IUPACmethyl 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3cc(F)c(-c4cnn(C)c4NC(=O)O[C@H](C)c4ccccc4)c(F)c3)cc2)CC1
InChIInChI=1S/C30H27F2N3O4/c1-18(19-7-5-4-6-8-19)39-29(37)34-27-23(17-33-35(27)2)26-24(31)15-21(16-25(26)32)20-9-11-22(12-10-20)30(13-14-30)28(36)38-3/h4-12,15-18H,13-14H2,1-3H3,(H,34,37)/t18-/m1/s1
InChIKeyPVNGAOVKDBYPNR-GOSISDBHSA-N
MW531.56 g/mol
LogP6.55
Rot. Bonds7

About methyl 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate

methyl 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 71264636) has the molecular formula C30H27F2N3O4 and a molecular weight of 531.56 g/mol. Its IUPAC name is methyl 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
PubChem CID71264636
Molecular FormulaC30H27F2N3O4
Molecular Weight531.56 g/mol
Exact Mass531.20
IUPAC Namemethyl 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(-c3cc(F)c(-c4cnn(C)c4NC(=O)O[C@H](C)c4ccccc4)c(F)c3)cc2)CC1
InChIInChI=1S/C30H27F2N3O4/c1-18(19-7-5-4-6-8-19)39-29(37)34-27-23(17-33-35(27)2)26-24(31)15-21(16-25(26)32)20-9-11-22(12-10-20)30(13-14-30)28(36)38-3/h4-12,15-18H,13-14H2,1-3H3,(H,34,37)/t18-/m1/s1
InChIKeyPVNGAOVKDBYPNR-GOSISDBHSA-N
XLogP6.55
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.56
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 71264636) is methyl 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(-c3cc(F)c(-c4cnn(C)c4NC(=O)O[C@H](C)c4ccccc4)c(F)c3)cc2)CC1.
What is the InChIKey of methyl 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
The InChIKey is PVNGAOVKDBYPNR-GOSISDBHSA-N. The full InChI is InChI=1S/C30H27F2N3O4/c1-18(19-7-5-4-6-8-19)39-29(37)34-27-23(17-33-35(27)2)26-24(31)15-21(16-25(26)32)20-9-11-22(12-10-20)30(13-14-30)28(36)38-3/h4-12,15-18H,13-14H2,1-3H3,(H,34,37)/t18-/m1/s1.
What are the key properties of methyl 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate?
methyl 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 531.56 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[3,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71264636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).