tert-butyl N-[(3S)-1-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-chloro-3-(3,5-difluorophenyl)-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate

C27H31ClF2N4O3 — CID 156623602

IUPACtert-butyl N-[(3S)-1-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-chloro-3-(3,5-difluorophenyl)-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(C)CCN(c2c(C(=O)NC34CC(C3)C4)cnc(Cl)c2-c2cc(F)cc(F)c2)C1
InChIInChI=1S/C27H31ClF2N4O3/c1-25(2,3)37-24(36)33-26(4)5-6-34(14-26)21-19(23(35)32-27-10-15(11-27)12-27)13-31-22(28)20(21)16-7-17(29)9-18(30)8-16/h7-9,13,15H,5-6,10-12,14H2,1-4H3,(H,32,35)(H,33,36)/t15?,26-,27?/m0/s1
InChIKeyPQUNDBBGFQNCCF-MVIMECALSA-N
MW533.02 g/mol
LogP5.46
Rot. Bonds5

About tert-butyl N-[(3S)-1-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-chloro-3-(3,5-difluorophenyl)-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-chloro-3-(3,5-difluorophenyl)-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate (PubChem CID 156623602) has the molecular formula C27H31ClF2N4O3 and a molecular weight of 533.02 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-chloro-3-(3,5-difluorophenyl)-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-chloro-3-(3,5-difluorophenyl)-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
PubChem CID156623602
Molecular FormulaC27H31ClF2N4O3
Molecular Weight533.02 g/mol
Exact Mass532.21
IUPAC Nametert-butyl N-[(3S)-1-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-chloro-3-(3,5-difluorophenyl)-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(C)CCN(c2c(C(=O)NC34CC(C3)C4)cnc(Cl)c2-c2cc(F)cc(F)c2)C1
InChIInChI=1S/C27H31ClF2N4O3/c1-25(2,3)37-24(36)33-26(4)5-6-34(14-26)21-19(23(35)32-27-10-15(11-27)12-27)13-31-22(28)20(21)16-7-17(29)9-18(30)8-16/h7-9,13,15H,5-6,10-12,14H2,1-4H3,(H,32,35)(H,33,36)/t15?,26-,27?/m0/s1
InChIKeyPQUNDBBGFQNCCF-MVIMECALSA-N
XLogP5.46
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.02
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 tert-butyl N-[(3S)-1-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-chloro-3-(3,5-difluorophenyl)-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-chloro-3-(3,5-difluorophenyl)-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate (CID 156623602) is tert-butyl N-[(3S)-1-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-chloro-3-(3,5-difluorophenyl)-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-chloro-3-(3,5-difluorophenyl)-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-chloro-3-(3,5-difluorophenyl)-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@]1(C)CCN(c2c(C(=O)NC34CC(C3)C4)cnc(Cl)c2-c2cc(F)cc(F)c2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-chloro-3-(3,5-difluorophenyl)-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?
The InChIKey is PQUNDBBGFQNCCF-MVIMECALSA-N. The full InChI is InChI=1S/C27H31ClF2N4O3/c1-25(2,3)37-24(36)33-26(4)5-6-34(14-26)21-19(23(35)32-27-10-15(11-27)12-27)13-31-22(28)20(21)16-7-17(29)9-18(30)8-16/h7-9,13,15H,5-6,10-12,14H2,1-4H3,(H,32,35)(H,33,36)/t15?,26-,27?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-chloro-3-(3,5-difluorophenyl)-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-chloro-3-(3,5-difluorophenyl)-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate has a molecular weight of 533.02 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-chloro-3-(3,5-difluorophenyl)-4-pyridinyl]-3-methylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 156623602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).