N-[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide

C29H28F6N6O4 — CID 118322357

IUPACN-[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C(F)(F)F)n2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C29H28F6N6O4/c1-16(42)20-13-40(21-7-6-18(11-19(20)21)36-27(45)39-9-3-8-28(31,32)15-39)14-25(43)41-12-17(30)10-22(41)26(44)38-24-5-2-4-23(37-24)29(33,34)35/h2,4-7,11,13,17,22H,3,8-10,12,14-15H2,1H3,(H,36,45)(H,37,38,44)/t17-,22+/m1/s1
InChIKeyVUAAMBBIOMNSMC-VGSWGCGISA-N
MW638.57 g/mol
LogP5.10
Rot. Bonds6

About N-[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide

N-[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide (PubChem CID 118322357) has the molecular formula C29H28F6N6O4 and a molecular weight of 638.57 g/mol. Its IUPAC name is N-[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide
PubChem CID118322357
Molecular FormulaC29H28F6N6O4
Molecular Weight638.57 g/mol
Exact Mass638.21
IUPAC NameN-[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C(F)(F)F)n2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12
InChIInChI=1S/C29H28F6N6O4/c1-16(42)20-13-40(21-7-6-18(11-19(20)21)36-27(45)39-9-3-8-28(31,32)15-39)14-25(43)41-12-17(30)10-22(41)26(44)38-24-5-2-4-23(37-24)29(33,34)35/h2,4-7,11,13,17,22H,3,8-10,12,14-15H2,1H3,(H,36,45)(H,37,38,44)/t17-,22+/m1/s1
InChIKeyVUAAMBBIOMNSMC-VGSWGCGISA-N
XLogP5.10
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.57
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?
The IUPAC name of N-[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide (CID 118322357) is N-[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide.
What is the SMILES notation for N-[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?
The canonical SMILES for N-[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C(F)(F)F)n2)c2ccc(NC(=O)N3CCCC(F)(F)C3)cc12.
What is the InChIKey of N-[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?
The InChIKey is VUAAMBBIOMNSMC-VGSWGCGISA-N. The full InChI is InChI=1S/C29H28F6N6O4/c1-16(42)20-13-40(21-7-6-18(11-19(20)21)36-27(45)39-9-3-8-28(31,32)15-39)14-25(43)41-12-17(30)10-22(41)26(44)38-24-5-2-4-23(37-24)29(33,34)35/h2,4-7,11,13,17,22H,3,8-10,12,14-15H2,1H3,(H,36,45)(H,37,38,44)/t17-,22+/m1/s1.
What are the key properties of N-[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide?
N-[3-acetyl-1-[2-[(2S,4R)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide has a molecular weight of 638.57 g/mol, XLogP of 5.10, 6 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)-4-fluoro-2-[[6-(trifluoromethyl)-2-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]-3,3-difluoropiperidine-1-carboxamide is sourced from PubChem (CID 118322357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).