[(1S,2R)-2-[cyano-[1-[[3-fluoro-1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]methylcarbamic acid

C34H41FN6O4S — CID 166720839

IUPAC[(1S,2R)-2-[cyano-[1-[[3-fluoro-1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]methylcarbamic acid
SMILESCn1cc(S(=O)(=O)c2ccc(N3CC(F)(CN4CCC(C(C#N)(c5ccccc5)[C@@H]5CCC[C@@H]5CNC(=O)O)CC4)C3)cc2)cn1
InChIInChI=1S/C34H41FN6O4S/c1-39-20-30(19-38-39)46(44,45)29-12-10-28(11-13-29)41-23-33(35,24-41)22-40-16-14-27(15-17-40)34(21-36,26-7-3-2-4-8-26)31-9-5-6-25(31)18-37-32(42)43/h2-4,7-8,10-13,19-20,25,27,31,37H,5-6,9,14-18,22-24H2,1H3,(H,42,43)/t25-,31-,34?/m1/s1
InChIKeyPBPASFYZLJCKBL-JLEGPANKSA-N
MW648.81 g/mol
LogP4.64
Rot. Bonds10

About [(1S,2R)-2-[cyano-[1-[[3-fluoro-1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]methylcarbamic acid

[(1S,2R)-2-[cyano-[1-[[3-fluoro-1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]methylcarbamic acid (PubChem CID 166720839) has the molecular formula C34H41FN6O4S and a molecular weight of 648.81 g/mol. Its IUPAC name is [(1S,2R)-2-[cyano-[1-[[3-fluoro-1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]methylcarbamic acid.

Molecular Properties

Compound Name[(1S,2R)-2-[cyano-[1-[[3-fluoro-1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]methylcarbamic acid
PubChem CID166720839
Molecular FormulaC34H41FN6O4S
Molecular Weight648.81 g/mol
Exact Mass648.29
IUPAC Name[(1S,2R)-2-[cyano-[1-[[3-fluoro-1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]methylcarbamic acid
SMILESCn1cc(S(=O)(=O)c2ccc(N3CC(F)(CN4CCC(C(C#N)(c5ccccc5)[C@@H]5CCC[C@@H]5CNC(=O)O)CC4)C3)cc2)cn1
InChIInChI=1S/C34H41FN6O4S/c1-39-20-30(19-38-39)46(44,45)29-12-10-28(11-13-29)41-23-33(35,24-41)22-40-16-14-27(15-17-40)34(21-36,26-7-3-2-4-8-26)31-9-5-6-25(31)18-37-32(42)43/h2-4,7-8,10-13,19-20,25,27,31,37H,5-6,9,14-18,22-24H2,1H3,(H,42,43)/t25-,31-,34?/m1/s1
InChIKeyPBPASFYZLJCKBL-JLEGPANKSA-N
XLogP4.64
TPSA131.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.81
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,2R)-2-[cyano-[1-[[3-fluoro-1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]methylcarbamic acid with MolForge

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Related Compounds

methyl 5-[(1S,2S)-2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]pentanoate
CID 166724549
N-[[(1S,2S)-2-[[1-[[1-[4-(benzenesulfonyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-cyano-phenylmethyl]cyclopentyl]methyl]propanamide
CID 166724129
[2-[cyano-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl] carbamate
CID 156535565
2-cyclopentyl-2-[1-[[1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-2-phenylacetonitrile
CID 147044225
[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-(1-prop-2-enoylazetidin-3-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid
CID 156513774
[2-[cyano-phenyl-[1-[[1-(4-pyridin-4-ylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl] carbamate
CID 138618447
methyl 2-[(1R,2S)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]acetate
CID 158185097
methyl 2-[cyano-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentane-1-carboxylate
CID 138618576
methyl N-[(1S,2S)-2-[azetidin-1-yl-(3-fluorophenyl)-[1-[[3-fluoro-1-[4-[[5-(prop-2-enoylamino)-3-pyridinyl]sulfonyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamate
CID 139549520
[(1S,2R)-2-[(S)-cyano-(3-fluorophenyl)-[1-[[1-[4-[4-(prop-2-enoylamino)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]cyclopentyl]carbamic acid
CID 156513694
methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 146511499
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 166842880

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[cyano-[1-[[3-fluoro-1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]methylcarbamic acid?
The IUPAC name of [(1S,2R)-2-[cyano-[1-[[3-fluoro-1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]methylcarbamic acid (CID 166720839) is [(1S,2R)-2-[cyano-[1-[[3-fluoro-1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]methylcarbamic acid.
What is the SMILES notation for [(1S,2R)-2-[cyano-[1-[[3-fluoro-1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]methylcarbamic acid?
The canonical SMILES for [(1S,2R)-2-[cyano-[1-[[3-fluoro-1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]methylcarbamic acid is Cn1cc(S(=O)(=O)c2ccc(N3CC(F)(CN4CCC(C(C#N)(c5ccccc5)[C@@H]5CCC[C@@H]5CNC(=O)O)CC4)C3)cc2)cn1.
What is the InChIKey of [(1S,2R)-2-[cyano-[1-[[3-fluoro-1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]methylcarbamic acid?
The InChIKey is PBPASFYZLJCKBL-JLEGPANKSA-N. The full InChI is InChI=1S/C34H41FN6O4S/c1-39-20-30(19-38-39)46(44,45)29-12-10-28(11-13-29)41-23-33(35,24-41)22-40-16-14-27(15-17-40)34(21-36,26-7-3-2-4-8-26)31-9-5-6-25(31)18-37-32(42)43/h2-4,7-8,10-13,19-20,25,27,31,37H,5-6,9,14-18,22-24H2,1H3,(H,42,43)/t25-,31-,34?/m1/s1.
What are the key properties of [(1S,2R)-2-[cyano-[1-[[3-fluoro-1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]methylcarbamic acid?
[(1S,2R)-2-[cyano-[1-[[3-fluoro-1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]methylcarbamic acid has a molecular weight of 648.81 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[cyano-[1-[[3-fluoro-1-[4-(1-methylpyrazol-4-yl)sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-phenylmethyl]cyclopentyl]methylcarbamic acid is sourced from PubChem (CID 166720839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).