tert-butyl N-[(7R)-2-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate

C32H35BrFN5O3 — CID 156829068

IUPACtert-butyl N-[(7R)-2-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
SMILESCc1c(-c2cc3ccc(Br)cc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4NC(=O)OC(C)(C)C)cc(F)c12
InChIInChI=1S/C32H35BrFN5O3/c1-17-27(26-12-19-7-9-22(33)13-25(19)37(26)14-18-5-6-18)36-39-16-21(11-23(34)29(17)39)30(40)38-15-20-8-10-24(38)28(20)35-31(41)42-32(2,3)4/h7,9,11-13,16,18,20,24,28H,5-6,8,10,14-15H2,1-4H3,(H,35,41)/t20?,24?,28-/m1/s1
InChIKeyHCLDMQHMQZSLDW-QMCAYLGFSA-N
MW636.57 g/mol
LogP6.70
Rot. Bonds5

About tert-butyl N-[(7R)-2-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate

tert-butyl N-[(7R)-2-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (PubChem CID 156829068) has the molecular formula C32H35BrFN5O3 and a molecular weight of 636.57 g/mol. Its IUPAC name is tert-butyl N-[(7R)-2-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7R)-2-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
PubChem CID156829068
Molecular FormulaC32H35BrFN5O3
Molecular Weight636.57 g/mol
Exact Mass635.19
IUPAC Nametert-butyl N-[(7R)-2-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
SMILESCc1c(-c2cc3ccc(Br)cc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4NC(=O)OC(C)(C)C)cc(F)c12
InChIInChI=1S/C32H35BrFN5O3/c1-17-27(26-12-19-7-9-22(33)13-25(19)37(26)14-18-5-6-18)36-39-16-21(11-23(34)29(17)39)30(40)38-15-20-8-10-24(38)28(20)35-31(41)42-32(2,3)4/h7,9,11-13,16,18,20,24,28H,5-6,8,10,14-15H2,1-4H3,(H,35,41)/t20?,24?,28-/m1/s1
InChIKeyHCLDMQHMQZSLDW-QMCAYLGFSA-N
XLogP6.70
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.57
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7R)-2-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(7R)-2-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate (CID 156829068) is tert-butyl N-[(7R)-2-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(7R)-2-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(7R)-2-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is Cc1c(-c2cc3ccc(Br)cc3n2CC2CC2)nn2cc(C(=O)N3CC4CCC3[C@@H]4NC(=O)OC(C)(C)C)cc(F)c12.
What is the InChIKey of tert-butyl N-[(7R)-2-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?
The InChIKey is HCLDMQHMQZSLDW-QMCAYLGFSA-N. The full InChI is InChI=1S/C32H35BrFN5O3/c1-17-27(26-12-19-7-9-22(33)13-25(19)37(26)14-18-5-6-18)36-39-16-21(11-23(34)29(17)39)30(40)38-15-20-8-10-24(38)28(20)35-31(41)42-32(2,3)4/h7,9,11-13,16,18,20,24,28H,5-6,8,10,14-15H2,1-4H3,(H,35,41)/t20?,24?,28-/m1/s1.
What are the key properties of tert-butyl N-[(7R)-2-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate?
tert-butyl N-[(7R)-2-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate has a molecular weight of 636.57 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7R)-2-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate is sourced from PubChem (CID 156829068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).