1-[6-cyclopentylsulfanyl-5-[[(1R,3R)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid

C27H35F2N3O4S — CID 140530971

IUPAC1-[6-cyclopentylsulfanyl-5-[[(1R,3R)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESO=C(NC1[C@@H]2CC3C[C@@H]1CC(OC(F)F)(C3)C2)c1ccc(N2CCC(C(=O)O)C2)nc1SC1CCCC1
InChIInChI=1S/C27H35F2N3O4S/c28-26(29)36-27-11-15-9-17(12-27)22(18(10-15)13-27)31-23(33)20-5-6-21(32-8-7-16(14-32)25(34)35)30-24(20)37-19-3-1-2-4-19/h5-6,15-19,22,26H,1-4,7-14H2,(H,31,33)(H,34,35)/t15?,16?,17-,18-,22?,27?/m1/s1
InChIKeyNBJUKUOKCPIRQN-BIWLZOPVSA-N
MW535.66 g/mol
LogP4.94
Rot. Bonds8

About 1-[6-cyclopentylsulfanyl-5-[[(1R,3R)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid

1-[6-cyclopentylsulfanyl-5-[[(1R,3R)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid (PubChem CID 140530971) has the molecular formula C27H35F2N3O4S and a molecular weight of 535.66 g/mol. Its IUPAC name is 1-[6-cyclopentylsulfanyl-5-[[(1R,3R)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-cyclopentylsulfanyl-5-[[(1R,3R)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
PubChem CID140530971
Molecular FormulaC27H35F2N3O4S
Molecular Weight535.66 g/mol
Exact Mass535.23
IUPAC Name1-[6-cyclopentylsulfanyl-5-[[(1R,3R)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid
SMILESO=C(NC1[C@@H]2CC3C[C@@H]1CC(OC(F)F)(C3)C2)c1ccc(N2CCC(C(=O)O)C2)nc1SC1CCCC1
InChIInChI=1S/C27H35F2N3O4S/c28-26(29)36-27-11-15-9-17(12-27)22(18(10-15)13-27)31-23(33)20-5-6-21(32-8-7-16(14-32)25(34)35)30-24(20)37-19-3-1-2-4-19/h5-6,15-19,22,26H,1-4,7-14H2,(H,31,33)(H,34,35)/t15?,16?,17-,18-,22?,27?/m1/s1
InChIKeyNBJUKUOKCPIRQN-BIWLZOPVSA-N
XLogP4.94
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.66
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate
CID 140530990
methyl 2-[1-[6-cyclohexylsulfanyl-5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetate
CID 67231991
methyl 2-[(3S)-1-[6-cyclohexylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate
CID 140531001
1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 59830774
2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
CID 70851173
[(3R)-1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl] hydrogen carbonate
CID 68563935
2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S,4S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 70851223
2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
CID 140530992
[4-[[6-[(1R,5S)-6-carboxyoxy-3-azabicyclo[3.1.0]hexan-3-yl]-2-cyclopentylsulfanylpyridine-3-carbonyl]amino]-1-adamantyl] [1-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-4-yl] carbonate
CID 87497878
(3R)-1-[5-(2-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 24948093
2-[(3R)-1-[6-cyclohexylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 87317527
2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid
CID 58000859

Frequently Asked Questions

What is the IUPAC name of 1-[6-cyclopentylsulfanyl-5-[[(1R,3R)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[6-cyclopentylsulfanyl-5-[[(1R,3R)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid (CID 140530971) is 1-[6-cyclopentylsulfanyl-5-[[(1R,3R)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[6-cyclopentylsulfanyl-5-[[(1R,3R)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[6-cyclopentylsulfanyl-5-[[(1R,3R)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid is O=C(NC1[C@@H]2CC3C[C@@H]1CC(OC(F)F)(C3)C2)c1ccc(N2CCC(C(=O)O)C2)nc1SC1CCCC1.
What is the InChIKey of 1-[6-cyclopentylsulfanyl-5-[[(1R,3R)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
The InChIKey is NBJUKUOKCPIRQN-BIWLZOPVSA-N. The full InChI is InChI=1S/C27H35F2N3O4S/c28-26(29)36-27-11-15-9-17(12-27)22(18(10-15)13-27)31-23(33)20-5-6-21(32-8-7-16(14-32)25(34)35)30-24(20)37-19-3-1-2-4-19/h5-6,15-19,22,26H,1-4,7-14H2,(H,31,33)(H,34,35)/t15?,16?,17-,18-,22?,27?/m1/s1.
What are the key properties of 1-[6-cyclopentylsulfanyl-5-[[(1R,3R)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid?
1-[6-cyclopentylsulfanyl-5-[[(1R,3R)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid has a molecular weight of 535.66 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyclopentylsulfanyl-5-[[(1R,3R)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 140530971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).