(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-4-fluoropyrrolidine-2-carboxamide

C31H32ClFN8O4 — CID 126642861

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(C(=O)c3cc(Cl)c[nH]3)CC2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C31H32ClFN8O4/c1-17(42)29-24-9-19(20-12-34-18(2)35-13-20)3-4-26(24)41(38-29)16-28(43)40-15-22(33)11-27(40)30(44)37-23-5-7-39(8-6-23)31(45)25-10-21(32)14-36-25/h3-4,9-10,12-14,22-23,27,36H,5-8,11,15-16H2,1-2H3,(H,37,44)/t22-,27+/m1/s1
InChIKeyMLOSQYDPTMMNFU-AMGIVPHBSA-N
MW635.10 g/mol
LogP3.35
Rot. Bonds7

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126642861) has the molecular formula C31H32ClFN8O4 and a molecular weight of 635.10 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID126642861
Molecular FormulaC31H32ClFN8O4
Molecular Weight635.10 g/mol
Exact Mass634.22
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(C(=O)c3cc(Cl)c[nH]3)CC2)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C31H32ClFN8O4/c1-17(42)29-24-9-19(20-12-34-18(2)35-13-20)3-4-26(24)41(38-29)16-28(43)40-15-22(33)11-27(40)30(44)37-23-5-7-39(8-6-23)31(45)25-10-21(32)14-36-25/h3-4,9-10,12-14,22-23,27,36H,5-8,11,15-16H2,1-2H3,(H,37,44)/t22-,27+/m1/s1
InChIKeyMLOSQYDPTMMNFU-AMGIVPHBSA-N
XLogP3.35
TPSA146.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.10
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-4-fluoropyrrolidine-2-carboxamide (CID 126642861) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2CCN(C(=O)c3cc(Cl)c[nH]3)CC2)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is MLOSQYDPTMMNFU-AMGIVPHBSA-N. The full InChI is InChI=1S/C31H32ClFN8O4/c1-17(42)29-24-9-19(20-12-34-18(2)35-13-20)3-4-26(24)41(38-29)16-28(43)40-15-22(33)11-27(40)30(44)37-23-5-7-39(8-6-23)31(45)25-10-21(32)14-36-25/h3-4,9-10,12-14,22-23,27,36H,5-8,11,15-16H2,1-2H3,(H,37,44)/t22-,27+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 635.10 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[1-(4-chloro-1H-pyrrole-2-carbonyl)piperidin-4-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126642861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).