N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide

C32H29ClF2N6O4 — CID 118330347

IUPACN-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)N3Cc4cccnc4C3)cc12
InChIInChI=1S/C32H29ClF2N6O4/c1-18(42)24-15-39(27-8-7-22(11-23(24)27)38-32(45)40-13-20-5-3-9-36-26(20)16-40)17-29(43)41-14-21(34)10-28(41)31(44)37-12-19-4-2-6-25(33)30(19)35/h2-9,11,15,21,28H,10,12-14,16-17H2,1H3,(H,37,44)(H,38,45)/t21-,28+/m1/s1
InChIKeyUDWVRNVYWKOPED-PIKZIKFNSA-N
MW635.07 g/mol
LogP4.83
Rot. Bonds7

About N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide

N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide (PubChem CID 118330347) has the molecular formula C32H29ClF2N6O4 and a molecular weight of 635.07 g/mol. Its IUPAC name is N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
PubChem CID118330347
Molecular FormulaC32H29ClF2N6O4
Molecular Weight635.07 g/mol
Exact Mass634.19
IUPAC NameN-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)N3Cc4cccnc4C3)cc12
InChIInChI=1S/C32H29ClF2N6O4/c1-18(42)24-15-39(27-8-7-22(11-23(24)27)38-32(45)40-13-20-5-3-9-36-26(20)16-40)17-29(43)41-14-21(34)10-28(41)31(44)37-12-19-4-2-6-25(33)30(19)35/h2-9,11,15,21,28H,10,12-14,16-17H2,1H3,(H,37,44)(H,38,45)/t21-,28+/m1/s1
InChIKeyUDWVRNVYWKOPED-PIKZIKFNSA-N
XLogP4.83
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.07
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide?
The IUPAC name of N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide (CID 118330347) is N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide?
The canonical SMILES for N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccc(NC(=O)N3Cc4cccnc4C3)cc12.
What is the InChIKey of N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide?
The InChIKey is UDWVRNVYWKOPED-PIKZIKFNSA-N. The full InChI is InChI=1S/C32H29ClF2N6O4/c1-18(42)24-15-39(27-8-7-22(11-23(24)27)38-32(45)40-13-20-5-3-9-36-26(20)16-40)17-29(43)41-14-21(34)10-28(41)31(44)37-12-19-4-2-6-25(33)30(19)35/h2-9,11,15,21,28H,10,12-14,16-17H2,1H3,(H,37,44)(H,38,45)/t21-,28+/m1/s1.
What are the key properties of N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide?
N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide has a molecular weight of 635.07 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 118330347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).