tert-butyl 4-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenoxy]piperidine-1-carboxylate

C34H39FN6O4S — CID 162743540

IUPACtert-butyl 4-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(N3CCC[C@@H]3c3csc(NC(=O)c4cccn4Cc4ccnc(F)c4)n3)cc2)CC1
InChIInChI=1S/C34H39FN6O4S/c1-34(2,3)45-33(43)39-18-13-26(14-19-39)44-25-10-8-24(9-11-25)41-17-5-6-28(41)27-22-46-32(37-27)38-31(42)29-7-4-16-40(29)21-23-12-15-36-30(35)20-23/h4,7-12,15-16,20,22,26,28H,5-6,13-14,17-19,21H2,1-3H3,(H,37,38,42)/t28-/m1/s1
InChIKeyFRTNNAZVSWVSDH-MUUNZHRXSA-N
MW646.79 g/mol
LogP6.90
Rot. Bonds8

About tert-butyl 4-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenoxy]piperidine-1-carboxylate (PubChem CID 162743540) has the molecular formula C34H39FN6O4S and a molecular weight of 646.79 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenoxy]piperidine-1-carboxylate
PubChem CID162743540
Molecular FormulaC34H39FN6O4S
Molecular Weight646.79 g/mol
Exact Mass646.27
IUPAC Nametert-butyl 4-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(N3CCC[C@@H]3c3csc(NC(=O)c4cccn4Cc4ccnc(F)c4)n3)cc2)CC1
InChIInChI=1S/C34H39FN6O4S/c1-34(2,3)45-33(43)39-18-13-26(14-19-39)44-25-10-8-24(9-11-25)41-17-5-6-28(41)27-22-46-32(37-27)38-31(42)29-7-4-16-40(29)21-23-12-15-36-30(35)20-23/h4,7-12,15-16,20,22,26,28H,5-6,13-14,17-19,21H2,1-3H3,(H,37,38,42)/t28-/m1/s1
InChIKeyFRTNNAZVSWVSDH-MUUNZHRXSA-N
XLogP6.90
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 tert-butyl 4-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenoxy]piperidine-1-carboxylate (CID 162743540) is tert-butyl 4-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(N3CCC[C@@H]3c3csc(NC(=O)c4cccn4Cc4ccnc(F)c4)n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenoxy]piperidine-1-carboxylate?
The InChIKey is FRTNNAZVSWVSDH-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H39FN6O4S/c1-34(2,3)45-33(43)39-18-13-26(14-19-39)44-25-10-8-24(9-11-25)41-17-5-6-28(41)27-22-46-32(37-27)38-31(42)29-7-4-16-40(29)21-23-12-15-36-30(35)20-23/h4,7-12,15-16,20,22,26,28H,5-6,13-14,17-19,21H2,1-3H3,(H,37,38,42)/t28-/m1/s1.
What are the key properties of tert-butyl 4-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenoxy]piperidine-1-carboxylate has a molecular weight of 646.79 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2R)-2-[2-[[1-[(2-fluoro-4-pyridinyl)methyl]pyrrole-2-carbonyl]amino]-1,3-thiazol-4-yl]pyrrolidin-1-yl]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 162743540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).