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

C38H47FN6O4 — CID 156828878

IUPACtert-butyl N-[(3R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate
SMILESCC(=O)N1CCC(c2cccc3cc(-c4nn5cc(C(=O)N6CCC[C@@H](NC(=O)OC(C)(C)C)C6)cc(F)c5c4C)n(CC4CC4)c23)CC1
InChIInChI=1S/C38H47FN6O4/c1-23-33(32-19-27-8-6-10-30(35(27)44(32)20-25-11-12-25)26-13-16-42(17-14-26)24(2)46)41-45-21-28(18-31(39)34(23)45)36(47)43-15-7-9-29(22-43)40-37(48)49-38(3,4)5/h6,8,10,18-19,21,25-26,29H,7,9,11-17,20,22H2,1-5H3,(H,40,48)/t29-/m1/s1
InChIKeyOQEHXFHFAUHKLH-GDLZYMKVSA-N
MW670.83 g/mol
LogP6.67
Rot. Bonds6

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

tert-butyl N-[(3R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate (PubChem CID 156828878) has the molecular formula C38H47FN6O4 and a molecular weight of 670.83 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate
PubChem CID156828878
Molecular FormulaC38H47FN6O4
Molecular Weight670.83 g/mol
Exact Mass670.36
IUPAC Nametert-butyl N-[(3R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate
SMILESCC(=O)N1CCC(c2cccc3cc(-c4nn5cc(C(=O)N6CCC[C@@H](NC(=O)OC(C)(C)C)C6)cc(F)c5c4C)n(CC4CC4)c23)CC1
InChIInChI=1S/C38H47FN6O4/c1-23-33(32-19-27-8-6-10-30(35(27)44(32)20-25-11-12-25)26-13-16-42(17-14-26)24(2)46)41-45-21-28(18-31(39)34(23)45)36(47)43-15-7-9-29(22-43)40-37(48)49-38(3,4)5/h6,8,10,18-19,21,25-26,29H,7,9,11-17,20,22H2,1-5H3,(H,40,48)/t29-/m1/s1
InChIKeyOQEHXFHFAUHKLH-GDLZYMKVSA-N
XLogP6.67
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.83
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate (CID 156828878) is tert-butyl N-[(3R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate is CC(=O)N1CCC(c2cccc3cc(-c4nn5cc(C(=O)N6CCC[C@@H](NC(=O)OC(C)(C)C)C6)cc(F)c5c4C)n(CC4CC4)c23)CC1.
What is the InChIKey of tert-butyl N-[(3R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate?
The InChIKey is OQEHXFHFAUHKLH-GDLZYMKVSA-N. The full InChI is InChI=1S/C38H47FN6O4/c1-23-33(32-19-27-8-6-10-30(35(27)44(32)20-25-11-12-25)26-13-16-42(17-14-26)24(2)46)41-45-21-28(18-31(39)34(23)45)36(47)43-15-7-9-29(22-43)40-37(48)49-38(3,4)5/h6,8,10,18-19,21,25-26,29H,7,9,11-17,20,22H2,1-5H3,(H,40,48)/t29-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate has a molecular weight of 670.83 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[2-[7-(1-acetylpiperidin-4-yl)-1-(cyclopropylmethyl)indol-2-yl]-4-fluoro-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 156828878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).