(2S,4R)-1-[2-[3-carbamimidoyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C32H27ClF2N8O2 — CID 126623789

IUPAC(2S,4R)-1-[2-[3-carbamimidoyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H27ClF2N8O2/c1-17-38-13-19(14-39-17)18-9-10-26-23(11-18)30(31(36)37)41-43(26)16-28(44)42-15-20(34)12-27(42)32(45)40-25-8-4-6-22(29(25)35)21-5-2-3-7-24(21)33/h2-11,13-14,20,27H,12,15-16H2,1H3,(H3,36,37)(H,40,45)/t20-,27+/m1/s1
InChIKeyAKLGCSPTACJFKR-HRFSGMKKSA-N
MW629.07 g/mol
LogP5.12
Rot. Bonds7

About (2S,4R)-1-[2-[3-carbamimidoyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-carbamimidoyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623789) has the molecular formula C32H27ClF2N8O2 and a molecular weight of 629.07 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-carbamimidoyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-carbamimidoyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126623789
Molecular FormulaC32H27ClF2N8O2
Molecular Weight629.07 g/mol
Exact Mass628.19
IUPAC Name(2S,4R)-1-[2-[3-carbamimidoyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H27ClF2N8O2/c1-17-38-13-19(14-39-17)18-9-10-26-23(11-18)30(31(36)37)41-43(26)16-28(44)42-15-20(34)12-27(42)32(45)40-25-8-4-6-22(29(25)35)21-5-2-3-7-24(21)33/h2-11,13-14,20,27H,12,15-16H2,1H3,(H3,36,37)(H,40,45)/t20-,27+/m1/s1
InChIKeyAKLGCSPTACJFKR-HRFSGMKKSA-N
XLogP5.12
TPSA142.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.07
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 156136576
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CID 122193882
CID 122193882
CID 122193884
CID 122193884
CID 122193885
CID 122193885
CID 122193886
CID 122193886
CID 145991904
CID 145991904
CID 118322936
CID 118322936
CID 68059679
CID 68059679
CID 68284598
CID 68284598

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-carbamimidoyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-carbamimidoyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 126623789) is (2S,4R)-1-[2-[3-carbamimidoyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-carbamimidoyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-carbamimidoyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is [H]/N=C(\N)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-carbamimidoyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is AKLGCSPTACJFKR-HRFSGMKKSA-N. The full InChI is InChI=1S/C32H27ClF2N8O2/c1-17-38-13-19(14-39-17)18-9-10-26-23(11-18)30(31(36)37)41-43(26)16-28(44)42-15-20(34)12-27(42)32(45)40-25-8-4-6-22(29(25)35)21-5-2-3-7-24(21)33/h2-11,13-14,20,27H,12,15-16H2,1H3,(H3,36,37)(H,40,45)/t20-,27+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-carbamimidoyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-carbamimidoyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 629.07 g/mol, XLogP of 5.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-carbamimidoyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).