tert-butyl N-[(3R,5R)-1-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate

C31H35BrFN5O3 — CID 156829876

IUPACtert-butyl N-[(3R,5R)-1-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate
SMILESCc1c(-c2cc3ccc(Br)cc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C3)ccc12
InChIInChI=1S/C31H35BrFN5O3/c1-18-25-10-8-21(29(39)36-16-23(33)13-24(17-36)34-30(40)41-31(2,3)4)15-38(25)35-28(18)27-11-20-7-9-22(32)12-26(20)37(27)14-19-5-6-19/h7-12,15,19,23-24H,5-6,13-14,16-17H2,1-4H3,(H,34,40)/t23-,24-/m1/s1
InChIKeyXBMHHQCCHUTSHV-DNQXCXABSA-N
MW624.56 g/mol
LogP6.51
Rot. Bonds5

About tert-butyl N-[(3R,5R)-1-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate

tert-butyl N-[(3R,5R)-1-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate (PubChem CID 156829876) has the molecular formula C31H35BrFN5O3 and a molecular weight of 624.56 g/mol. Its IUPAC name is tert-butyl N-[(3R,5R)-1-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,5R)-1-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate
PubChem CID156829876
Molecular FormulaC31H35BrFN5O3
Molecular Weight624.56 g/mol
Exact Mass623.19
IUPAC Nametert-butyl N-[(3R,5R)-1-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate
SMILESCc1c(-c2cc3ccc(Br)cc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C3)ccc12
InChIInChI=1S/C31H35BrFN5O3/c1-18-25-10-8-21(29(39)36-16-23(33)13-24(17-36)34-30(40)41-31(2,3)4)15-38(25)35-28(18)27-11-20-7-9-22(32)12-26(20)37(27)14-19-5-6-19/h7-12,15,19,23-24H,5-6,13-14,16-17H2,1-4H3,(H,34,40)/t23-,24-/m1/s1
InChIKeyXBMHHQCCHUTSHV-DNQXCXABSA-N
XLogP6.51
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.56
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3R,5R)-1-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5R)-1-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,5R)-1-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate (CID 156829876) is tert-butyl N-[(3R,5R)-1-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,5R)-1-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,5R)-1-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate is Cc1c(-c2cc3ccc(Br)cc3n2CC2CC2)nn2cc(C(=O)N3C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C3)ccc12.
What is the InChIKey of tert-butyl N-[(3R,5R)-1-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate?
The InChIKey is XBMHHQCCHUTSHV-DNQXCXABSA-N. The full InChI is InChI=1S/C31H35BrFN5O3/c1-18-25-10-8-21(29(39)36-16-23(33)13-24(17-36)34-30(40)41-31(2,3)4)15-38(25)35-28(18)27-11-20-7-9-22(32)12-26(20)37(27)14-19-5-6-19/h7-12,15,19,23-24H,5-6,13-14,16-17H2,1-4H3,(H,34,40)/t23-,24-/m1/s1.
What are the key properties of tert-butyl N-[(3R,5R)-1-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate?
tert-butyl N-[(3R,5R)-1-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate has a molecular weight of 624.56 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,5R)-1-[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate is sourced from PubChem (CID 156829876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).