tert-butyl 4-[3-cyclopropyl-1-(3,5-difluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-2-methylpiperazine-1-carboxylate

C26H30F2N4O2 — CID 175580393

IUPACtert-butyl 4-[3-cyclopropyl-1-(3,5-difluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2nccc3c2c(C2CC2)cn3-c2cc(F)cc(F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H30F2N4O2/c1-16-14-30(9-10-31(16)25(33)34-26(2,3)4)24-23-21(17-5-6-17)15-32(22(23)7-8-29-24)20-12-18(27)11-19(28)13-20/h7-8,11-13,15-17H,5-6,9-10,14H2,1-4H3
InChIKeyCKKVQZYJGYPMJV-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.63
Rot. Bonds3

About tert-butyl 4-[3-cyclopropyl-1-(3,5-difluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[3-cyclopropyl-1-(3,5-difluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 175580393) has the molecular formula C26H30F2N4O2 and a molecular weight of 468.55 g/mol. Its IUPAC name is tert-butyl 4-[3-cyclopropyl-1-(3,5-difluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-cyclopropyl-1-(3,5-difluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-2-methylpiperazine-1-carboxylate
PubChem CID175580393
Molecular FormulaC26H30F2N4O2
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Nametert-butyl 4-[3-cyclopropyl-1-(3,5-difluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(c2nccc3c2c(C2CC2)cn3-c2cc(F)cc(F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H30F2N4O2/c1-16-14-30(9-10-31(16)25(33)34-26(2,3)4)24-23-21(17-5-6-17)15-32(22(23)7-8-29-24)20-12-18(27)11-19(28)13-20/h7-8,11-13,15-17H,5-6,9-10,14H2,1-4H3
InChIKeyCKKVQZYJGYPMJV-UHFFFAOYSA-N
XLogP5.63
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[3-cyclopropyl-1-(3,5-difluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-4-[7-(3,5-difluorophenyl)-5-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 177125703
tert-butyl (2S)-4-(3,5-difluorophenyl)-2-methylpiperazine-1-carboxylate
CID 134498190
tert-butyl (2R)-4-[7-(4-cyano-2-pyridinyl)-5-cyclopropylpyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 177125796
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl 4-[3-(1-hydroxyethoxy)pyrazin-2-yl]-2-methylpiperazine-1-carboxylate
CID 69365272
tert-butyl 4-[3-(azetidin-1-yl)-1-(3-fluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-3-methylpiperazine-1-carboxylate
CID 175580631
tert-butyl (2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carboxylate
CID 69099189
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 131996968
tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499466
tert-butyl (2R)-4-(5-cyclopropyl-6-methoxy-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 70277320
tert-butyl (2R)-4-[7-(3-chlorophenyl)-5-[(2S)-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylpiperazine-1-carboxylate
CID 177125768

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-cyclopropyl-1-(3,5-difluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-cyclopropyl-1-(3,5-difluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-2-methylpiperazine-1-carboxylate (CID 175580393) is tert-butyl 4-[3-cyclopropyl-1-(3,5-difluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-cyclopropyl-1-(3,5-difluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-cyclopropyl-1-(3,5-difluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-2-methylpiperazine-1-carboxylate is CC1CN(c2nccc3c2c(C2CC2)cn3-c2cc(F)cc(F)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[3-cyclopropyl-1-(3,5-difluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is CKKVQZYJGYPMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O2/c1-16-14-30(9-10-31(16)25(33)34-26(2,3)4)24-23-21(17-5-6-17)15-32(22(23)7-8-29-24)20-12-18(27)11-19(28)13-20/h7-8,11-13,15-17H,5-6,9-10,14H2,1-4H3.
What are the key properties of tert-butyl 4-[3-cyclopropyl-1-(3,5-difluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[3-cyclopropyl-1-(3,5-difluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 5.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-cyclopropyl-1-(3,5-difluorophenyl)pyrrolo[3,2-c]pyridin-4-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 175580393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).