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

C33H37FN6O2S — CID 162743857

IUPACN-[4-[(2R)-1-[4-[1-(1-acetylpiperidin-4-yl)ethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
SMILESCC(=O)N1CCC(C(C)c2ccc(N3CCC[C@@H]3c3csc(NC(=O)c4cccn4Cc4ccnc(F)c4)n3)cc2)CC1
InChIInChI=1S/C33H37FN6O2S/c1-22(26-12-17-38(18-13-26)23(2)41)25-7-9-27(10-8-25)40-16-4-5-29(40)28-21-43-33(36-28)37-32(42)30-6-3-15-39(30)20-24-11-14-35-31(34)19-24/h3,6-11,14-15,19,21-22,26,29H,4-5,12-13,16-18,20H2,1-2H3,(H,36,37,42)/t22?,29-/m1/s1
InChIKeySVBIOUNQKXBCLV-OLVCOQPYSA-N
MW600.76 g/mol
LogP6.48
Rot. Bonds8

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

N-[4-[(2R)-1-[4-[1-(1-acetylpiperidin-4-yl)ethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide (PubChem CID 162743857) has the molecular formula C33H37FN6O2S and a molecular weight of 600.76 g/mol. Its IUPAC name is N-[4-[(2R)-1-[4-[1-(1-acetylpiperidin-4-yl)ethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R)-1-[4-[1-(1-acetylpiperidin-4-yl)ethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
PubChem CID162743857
Molecular FormulaC33H37FN6O2S
Molecular Weight600.76 g/mol
Exact Mass600.27
IUPAC NameN-[4-[(2R)-1-[4-[1-(1-acetylpiperidin-4-yl)ethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide
SMILESCC(=O)N1CCC(C(C)c2ccc(N3CCC[C@@H]3c3csc(NC(=O)c4cccn4Cc4ccnc(F)c4)n3)cc2)CC1
InChIInChI=1S/C33H37FN6O2S/c1-22(26-12-17-38(18-13-26)23(2)41)25-7-9-27(10-8-25)40-16-4-5-29(40)28-21-43-33(36-28)37-32(42)30-6-3-15-39(30)20-24-11-14-35-31(34)19-24/h3,6-11,14-15,19,21-22,26,29H,4-5,12-13,16-18,20H2,1-2H3,(H,36,37,42)/t22?,29-/m1/s1
InChIKeySVBIOUNQKXBCLV-OLVCOQPYSA-N
XLogP6.48
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.76
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-(1-acetylpiperidin-4-yl)ethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?
The IUPAC name of N-[4-[(2R)-1-[4-[1-(1-acetylpiperidin-4-yl)ethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide (CID 162743857) is N-[4-[(2R)-1-[4-[1-(1-acetylpiperidin-4-yl)ethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide.
What is the SMILES notation for N-[4-[(2R)-1-[4-[1-(1-acetylpiperidin-4-yl)ethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?
The canonical SMILES for N-[4-[(2R)-1-[4-[1-(1-acetylpiperidin-4-yl)ethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide is CC(=O)N1CCC(C(C)c2ccc(N3CCC[C@@H]3c3csc(NC(=O)c4cccn4Cc4ccnc(F)c4)n3)cc2)CC1.
What is the InChIKey of N-[4-[(2R)-1-[4-[1-(1-acetylpiperidin-4-yl)ethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?
The InChIKey is SVBIOUNQKXBCLV-OLVCOQPYSA-N. The full InChI is InChI=1S/C33H37FN6O2S/c1-22(26-12-17-38(18-13-26)23(2)41)25-7-9-27(10-8-25)40-16-4-5-29(40)28-21-43-33(36-28)37-32(42)30-6-3-15-39(30)20-24-11-14-35-31(34)19-24/h3,6-11,14-15,19,21-22,26,29H,4-5,12-13,16-18,20H2,1-2H3,(H,36,37,42)/t22?,29-/m1/s1.
What are the key properties of N-[4-[(2R)-1-[4-[1-(1-acetylpiperidin-4-yl)ethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide?
N-[4-[(2R)-1-[4-[1-(1-acetylpiperidin-4-yl)ethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide has a molecular weight of 600.76 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-1-[4-[1-(1-acetylpiperidin-4-yl)ethyl]phenyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carboxamide is sourced from PubChem (CID 162743857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).