2-[[(2S)-2-[[1-[(4,4-difluorocyclohexyl)methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid

C23H29F3N4O4 — CID 68894011

IUPAC2-[[(2S)-2-[[1-[(4,4-difluorocyclohexyl)methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CC2CCC(F)(F)CC2)c2c(F)cccc12)C(=O)NCC(=O)O
InChIInChI=1S/C23H29F3N4O4/c1-22(2,3)19(21(34)27-11-16(31)32)28-20(33)17-14-5-4-6-15(24)18(14)30(29-17)12-13-7-9-23(25,26)10-8-13/h4-6,13,19H,7-12H2,1-3H3,(H,27,34)(H,28,33)(H,31,32)/t19-/m1/s1
InChIKeyLSFVMJOXFLCEFJ-LJQANCHMSA-N
MW482.50 g/mol
LogP3.35
Rot. Bonds7

About 2-[[(2S)-2-[[1-[(4,4-difluorocyclohexyl)methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid

2-[[(2S)-2-[[1-[(4,4-difluorocyclohexyl)methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid (PubChem CID 68894011) has the molecular formula C23H29F3N4O4 and a molecular weight of 482.50 g/mol. Its IUPAC name is 2-[[(2S)-2-[[1-[(4,4-difluorocyclohexyl)methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[1-[(4,4-difluorocyclohexyl)methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid
PubChem CID68894011
Molecular FormulaC23H29F3N4O4
Molecular Weight482.50 g/mol
Exact Mass482.21
IUPAC Name2-[[(2S)-2-[[1-[(4,4-difluorocyclohexyl)methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid
SMILESCC(C)(C)[C@H](NC(=O)c1nn(CC2CCC(F)(F)CC2)c2c(F)cccc12)C(=O)NCC(=O)O
InChIInChI=1S/C23H29F3N4O4/c1-22(2,3)19(21(34)27-11-16(31)32)28-20(33)17-14-5-4-6-15(24)18(14)30(29-17)12-13-7-9-23(25,26)10-8-13/h4-6,13,19H,7-12H2,1-3H3,(H,27,34)(H,28,33)(H,31,32)/t19-/m1/s1
InChIKeyLSFVMJOXFLCEFJ-LJQANCHMSA-N
XLogP3.35
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[1-[(4,4-difluorocyclohexyl)methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[1-[(4,4-difluorocyclohexyl)methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid (CID 68894011) is 2-[[(2S)-2-[[1-[(4,4-difluorocyclohexyl)methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[1-[(4,4-difluorocyclohexyl)methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[1-[(4,4-difluorocyclohexyl)methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid is CC(C)(C)[C@H](NC(=O)c1nn(CC2CCC(F)(F)CC2)c2c(F)cccc12)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[1-[(4,4-difluorocyclohexyl)methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid?
The InChIKey is LSFVMJOXFLCEFJ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H29F3N4O4/c1-22(2,3)19(21(34)27-11-16(31)32)28-20(33)17-14-5-4-6-15(24)18(14)30(29-17)12-13-7-9-23(25,26)10-8-13/h4-6,13,19H,7-12H2,1-3H3,(H,27,34)(H,28,33)(H,31,32)/t19-/m1/s1.
What are the key properties of 2-[[(2S)-2-[[1-[(4,4-difluorocyclohexyl)methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid?
2-[[(2S)-2-[[1-[(4,4-difluorocyclohexyl)methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid has a molecular weight of 482.50 g/mol, XLogP of 3.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[1-[(4,4-difluorocyclohexyl)methyl]-7-fluoroindazole-3-carbonyl]amino]-3,3-dimethylbutanoyl]amino]acetic acid is sourced from PubChem (CID 68894011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).