tert-butyl 4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate

C30H35ClF2N8O2 — CID 137490152

IUPACtert-butyl 4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccnc(Nc2nc3c(Cl)c(-c4cnn(CC5CC5(F)F)c4)ccc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H35ClF2N8O2/c1-18(39-9-11-40(12-10-39)28(42)43-29(2,3)4)19-7-8-34-24(13-19)37-27-36-23-6-5-22(25(31)26(23)38-27)20-15-35-41(16-20)17-21-14-30(21,32)33/h5-8,13,15-16,18,21H,9-12,14,17H2,1-4H3,(H2,34,36,37,38)
InChIKeyNWMWSCUJYAJDEG-UHFFFAOYSA-N
MW613.11 g/mol
LogP6.49
Rot. Bonds7

About tert-butyl 4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 137490152) has the molecular formula C30H35ClF2N8O2 and a molecular weight of 613.11 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
PubChem CID137490152
Molecular FormulaC30H35ClF2N8O2
Molecular Weight613.11 g/mol
Exact Mass612.25
IUPAC Nametert-butyl 4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(c1ccnc(Nc2nc3c(Cl)c(-c4cnn(CC5CC5(F)F)c4)ccc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H35ClF2N8O2/c1-18(39-9-11-40(12-10-39)28(42)43-29(2,3)4)19-7-8-34-24(13-19)37-27-36-23-6-5-22(25(31)26(23)38-27)20-15-35-41(16-20)17-21-14-30(21,32)33/h5-8,13,15-16,18,21H,9-12,14,17H2,1-4H3,(H2,34,36,37,38)
InChIKeyNWMWSCUJYAJDEG-UHFFFAOYSA-N
XLogP6.49
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.11
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate (CID 137490152) is tert-butyl 4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is CC(c1ccnc(Nc2nc3c(Cl)c(-c4cnn(CC5CC5(F)F)c4)ccc3[nH]2)c1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The InChIKey is NWMWSCUJYAJDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF2N8O2/c1-18(39-9-11-40(12-10-39)28(42)43-29(2,3)4)19-7-8-34-24(13-19)37-27-36-23-6-5-22(25(31)26(23)38-27)20-15-35-41(16-20)17-21-14-30(21,32)33/h5-8,13,15-16,18,21H,9-12,14,17H2,1-4H3,(H2,34,36,37,38).
What are the key properties of tert-butyl 4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 613.11 g/mol, XLogP of 6.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[2-[[4-chloro-5-[1-[(2,2-difluorocyclopropyl)methyl]pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 137490152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).