N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]-4-methylpyrrole-2-carboxamide

C32H35FN6O3S — CID 162743556

IUPACN-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]-4-methylpyrrole-2-carboxamide
SMILESCC(=O)N1CCC(Oc2ccc(N3CCC[C@@H]3c3csc(NC(=O)c4cc(C)cn4Cc4ccnc(F)c4)n3)cc2)CC1
InChIInChI=1S/C32H35FN6O3S/c1-21-16-29(38(18-21)19-23-9-12-34-30(33)17-23)31(41)36-32-35-27(20-43-32)28-4-3-13-39(28)24-5-7-25(8-6-24)42-26-10-14-37(15-11-26)22(2)40/h5-9,12,16-18,20,26,28H,3-4,10-11,13-15,19H2,1-2H3,(H,35,36,41)/t28-/m1/s1
InChIKeyXAQWBSKCAJITBV-MUUNZHRXSA-N
MW602.74 g/mol
LogP5.82
Rot. Bonds8

About N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]-4-methylpyrrole-2-carboxamide

N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]-4-methylpyrrole-2-carboxamide (PubChem CID 162743556) has the molecular formula C32H35FN6O3S and a molecular weight of 602.74 g/mol. Its IUPAC name is N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]-4-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]-4-methylpyrrole-2-carboxamide
PubChem CID162743556
Molecular FormulaC32H35FN6O3S
Molecular Weight602.74 g/mol
Exact Mass602.25
IUPAC NameN-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]-4-methylpyrrole-2-carboxamide
SMILESCC(=O)N1CCC(Oc2ccc(N3CCC[C@@H]3c3csc(NC(=O)c4cc(C)cn4Cc4ccnc(F)c4)n3)cc2)CC1
InChIInChI=1S/C32H35FN6O3S/c1-21-16-29(38(18-21)19-23-9-12-34-30(33)17-23)31(41)36-32-35-27(20-43-32)28-4-3-13-39(28)24-5-7-25(8-6-24)42-26-10-14-37(15-11-26)22(2)40/h5-9,12,16-18,20,26,28H,3-4,10-11,13-15,19H2,1-2H3,(H,35,36,41)/t28-/m1/s1
InChIKeyXAQWBSKCAJITBV-MUUNZHRXSA-N
XLogP5.82
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.74
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]-4-methylpyrrole-2-carboxamide?
The IUPAC name of N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]-4-methylpyrrole-2-carboxamide (CID 162743556) is N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]-4-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]-4-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]-4-methylpyrrole-2-carboxamide is CC(=O)N1CCC(Oc2ccc(N3CCC[C@@H]3c3csc(NC(=O)c4cc(C)cn4Cc4ccnc(F)c4)n3)cc2)CC1.
What is the InChIKey of N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]-4-methylpyrrole-2-carboxamide?
The InChIKey is XAQWBSKCAJITBV-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H35FN6O3S/c1-21-16-29(38(18-21)19-23-9-12-34-30(33)17-23)31(41)36-32-35-27(20-43-32)28-4-3-13-39(28)24-5-7-25(8-6-24)42-26-10-14-37(15-11-26)22(2)40/h5-9,12,16-18,20,26,28H,3-4,10-11,13-15,19H2,1-2H3,(H,35,36,41)/t28-/m1/s1.
What are the key properties of N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]-4-methylpyrrole-2-carboxamide?
N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]-4-methylpyrrole-2-carboxamide has a molecular weight of 602.74 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-1-[4-(1-acetylpiperidin-4-yl)oxyphenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]-4-methylpyrrole-2-carboxamide is sourced from PubChem (CID 162743556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).