tert-butyl 4-[5-chloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

C24H30ClN5O2 — CID 164929983

IUPACtert-butyl 4-[5-chloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(-c4cnn(CC5CC5)c4)c(Cl)cnc3[nH]2)CC1
InChIInChI=1S/C24H30ClN5O2/c1-24(2,3)32-23(31)29-8-6-16(7-9-29)20-10-18-21(19(25)12-26-22(18)28-20)17-11-27-30(14-17)13-15-4-5-15/h10-12,14-16H,4-9,13H2,1-3H3,(H,26,28)
InChIKeyVGBZHTIWRLLLLF-UHFFFAOYSA-N
MW455.99 g/mol
LogP5.60
Rot. Bonds4

About tert-butyl 4-[5-chloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[5-chloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 164929983) has the molecular formula C24H30ClN5O2 and a molecular weight of 455.99 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID164929983
Molecular FormulaC24H30ClN5O2
Molecular Weight455.99 g/mol
Exact Mass455.21
IUPAC Nametert-butyl 4-[5-chloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc3c(-c4cnn(CC5CC5)c4)c(Cl)cnc3[nH]2)CC1
InChIInChI=1S/C24H30ClN5O2/c1-24(2,3)32-23(31)29-8-6-16(7-9-29)20-10-18-21(19(25)12-26-22(18)28-20)17-11-27-30(14-17)13-15-4-5-15/h10-12,14-16H,4-9,13H2,1-3H3,(H,26,28)
InChIKeyVGBZHTIWRLLLLF-UHFFFAOYSA-N
XLogP5.60
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[5-chloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

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tert-butyl 4-[[4-(2-amino-4-pyridinyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
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CID 172907087
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tert-butyl 4-[[4-[3-cyano-5-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172990006
tert-butyl 4-[[4-(5-ethenyl-2-fluorophenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 171919908
tert-butyl 4-[[4-(4-cyano-2-methoxyphenyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 172914764
tert-butyl 4-[4-[3-chloro-6-[(5-fluoro-3-pyridinyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 90413515

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (CID 164929983) is tert-butyl 4-[5-chloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc3c(-c4cnn(CC5CC5)c4)c(Cl)cnc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[5-chloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is VGBZHTIWRLLLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O2/c1-24(2,3)32-23(31)29-8-6-16(7-9-29)20-10-18-21(19(25)12-26-22(18)28-20)17-11-27-30(14-17)13-15-4-5-15/h10-12,14-16H,4-9,13H2,1-3H3,(H,26,28).
What are the key properties of tert-butyl 4-[5-chloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-chloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 455.99 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164929983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).