N-[1-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]cyclopropyl]pyrimidine-2-carboxamide

C30H27BrFN7O4 — CID 118323571

IUPACN-[1-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]cyclopropyl]pyrimidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(C3(NC(=O)c4ncccn4)CC3)cc12
InChIInChI=1S/C30H27BrFN7O4/c1-17(40)21-15-38(16-26(41)39-14-19(32)13-23(39)28(42)36-25-5-2-4-24(31)35-25)22-7-6-18(12-20(21)22)30(8-9-30)37-29(43)27-33-10-3-11-34-27/h2-7,10-12,15,19,23H,8-9,13-14,16H2,1H3,(H,37,43)(H,35,36,42)/t19-,23+/m1/s1
InChIKeyJGNBNQVQRKHMCW-XXBNENTESA-N
MW648.49 g/mol
LogP3.79
Rot. Bonds8

About N-[1-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]cyclopropyl]pyrimidine-2-carboxamide

N-[1-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]cyclopropyl]pyrimidine-2-carboxamide (PubChem CID 118323571) has the molecular formula C30H27BrFN7O4 and a molecular weight of 648.49 g/mol. Its IUPAC name is N-[1-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]cyclopropyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]cyclopropyl]pyrimidine-2-carboxamide
PubChem CID118323571
Molecular FormulaC30H27BrFN7O4
Molecular Weight648.49 g/mol
Exact Mass647.13
IUPAC NameN-[1-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]cyclopropyl]pyrimidine-2-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(C3(NC(=O)c4ncccn4)CC3)cc12
InChIInChI=1S/C30H27BrFN7O4/c1-17(40)21-15-38(16-26(41)39-14-19(32)13-23(39)28(42)36-25-5-2-4-24(31)35-25)22-7-6-18(12-20(21)22)30(8-9-30)37-29(43)27-33-10-3-11-34-27/h2-7,10-12,15,19,23H,8-9,13-14,16H2,1H3,(H,37,43)(H,35,36,42)/t19-,23+/m1/s1
InChIKeyJGNBNQVQRKHMCW-XXBNENTESA-N
XLogP3.79
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.49
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]cyclopropyl]pyrimidine-2-carboxamide?
The IUPAC name of N-[1-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]cyclopropyl]pyrimidine-2-carboxamide (CID 118323571) is N-[1-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]cyclopropyl]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[1-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]cyclopropyl]pyrimidine-2-carboxamide?
The canonical SMILES for N-[1-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]cyclopropyl]pyrimidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(C3(NC(=O)c4ncccn4)CC3)cc12.
What is the InChIKey of N-[1-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]cyclopropyl]pyrimidine-2-carboxamide?
The InChIKey is JGNBNQVQRKHMCW-XXBNENTESA-N. The full InChI is InChI=1S/C30H27BrFN7O4/c1-17(40)21-15-38(16-26(41)39-14-19(32)13-23(39)28(42)36-25-5-2-4-24(31)35-25)22-7-6-18(12-20(21)22)30(8-9-30)37-29(43)27-33-10-3-11-34-27/h2-7,10-12,15,19,23H,8-9,13-14,16H2,1H3,(H,37,43)(H,35,36,42)/t19-,23+/m1/s1.
What are the key properties of N-[1-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]cyclopropyl]pyrimidine-2-carboxamide?
N-[1-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]cyclopropyl]pyrimidine-2-carboxamide has a molecular weight of 648.49 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]cyclopropyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 118323571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).