tert-butyl 3-[4-[3-chloro-6-[(3,4-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

C29H30ClF2N5O2 — CID 90412804

IUPACtert-butyl 3-[4-[3-chloro-6-[(3,4-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc3c(-c4nc(NCc5ccc(F)c(F)c5)ccc4Cl)ccnc3[nH]2)C1
InChIInChI=1S/C29H30ClF2N5O2/c1-29(2,3)39-28(38)37-12-4-5-18(16-37)24-14-20-19(10-11-33-27(20)35-24)26-21(30)7-9-25(36-26)34-15-17-6-8-22(31)23(32)13-17/h6-11,13-14,18H,4-5,12,15-16H2,1-3H3,(H,33,35)(H,34,36)
InChIKeyDJBXQEJGWMZVLU-UHFFFAOYSA-N
MW554.04 g/mol
LogP7.28
Rot. Bonds5

About tert-butyl 3-[4-[3-chloro-6-[(3,4-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate

tert-butyl 3-[4-[3-chloro-6-[(3,4-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (PubChem CID 90412804) has the molecular formula C29H30ClF2N5O2 and a molecular weight of 554.04 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-chloro-6-[(3,4-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[3-chloro-6-[(3,4-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
PubChem CID90412804
Molecular FormulaC29H30ClF2N5O2
Molecular Weight554.04 g/mol
Exact Mass553.21
IUPAC Nametert-butyl 3-[4-[3-chloro-6-[(3,4-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc3c(-c4nc(NCc5ccc(F)c(F)c5)ccc4Cl)ccnc3[nH]2)C1
InChIInChI=1S/C29H30ClF2N5O2/c1-29(2,3)39-28(38)37-12-4-5-18(16-37)24-14-20-19(10-11-33-27(20)35-24)26-21(30)7-9-25(36-26)34-15-17-6-8-22(31)23(32)13-17/h6-11,13-14,18H,4-5,12,15-16H2,1-3H3,(H,33,35)(H,34,36)
InChIKeyDJBXQEJGWMZVLU-UHFFFAOYSA-N
XLogP7.28
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.04
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-chloro-6-[(3,4-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[3-chloro-6-[(3,4-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate (CID 90412804) is tert-butyl 3-[4-[3-chloro-6-[(3,4-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[3-chloro-6-[(3,4-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[3-chloro-6-[(3,4-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cc3c(-c4nc(NCc5ccc(F)c(F)c5)ccc4Cl)ccnc3[nH]2)C1.
What is the InChIKey of tert-butyl 3-[4-[3-chloro-6-[(3,4-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
The InChIKey is DJBXQEJGWMZVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF2N5O2/c1-29(2,3)39-28(38)37-12-4-5-18(16-37)24-14-20-19(10-11-33-27(20)35-24)26-21(30)7-9-25(36-26)34-15-17-6-8-22(31)23(32)13-17/h6-11,13-14,18H,4-5,12,15-16H2,1-3H3,(H,33,35)(H,34,36).
What are the key properties of tert-butyl 3-[4-[3-chloro-6-[(3,4-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate?
tert-butyl 3-[4-[3-chloro-6-[(3,4-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate has a molecular weight of 554.04 g/mol, XLogP of 7.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[3-chloro-6-[(3,4-difluorophenyl)methylamino]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90412804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).