2-[4-chloro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-3-morpholin-4-yl-N-(2,2,2-trifluoroethyl)propanamide

C28H29ClF3N7O4 — CID 130301878

IUPAC2-[4-chloro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-3-morpholin-4-yl-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(NCC(F)(F)F)C(CN1CCOCC1)N1C(=O)C2(CCN(C(=O)c3cnc4[nH]ncc4c3)CC2)c2c(Cl)cccc21
InChIInChI=1S/C28H29ClF3N7O4/c29-19-2-1-3-20-22(19)27(4-6-38(7-5-27)25(41)18-12-17-14-35-36-23(17)33-13-18)26(42)39(20)21(15-37-8-10-43-11-9-37)24(40)34-16-28(30,31)32/h1-3,12-14,21H,4-11,15-16H2,(H,34,40)(H,33,35,36)
InChIKeyQYOYRVJUXZZKPU-UHFFFAOYSA-N
MW620.03 g/mol
LogP2.51
Rot. Bonds6

About 2-[4-chloro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-3-morpholin-4-yl-N-(2,2,2-trifluoroethyl)propanamide

2-[4-chloro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-3-morpholin-4-yl-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 130301878) has the molecular formula C28H29ClF3N7O4 and a molecular weight of 620.03 g/mol. Its IUPAC name is 2-[4-chloro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-3-morpholin-4-yl-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[4-chloro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-3-morpholin-4-yl-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID130301878
Molecular FormulaC28H29ClF3N7O4
Molecular Weight620.03 g/mol
Exact Mass619.19
IUPAC Name2-[4-chloro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-3-morpholin-4-yl-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(NCC(F)(F)F)C(CN1CCOCC1)N1C(=O)C2(CCN(C(=O)c3cnc4[nH]ncc4c3)CC2)c2c(Cl)cccc21
InChIInChI=1S/C28H29ClF3N7O4/c29-19-2-1-3-20-22(19)27(4-6-38(7-5-27)25(41)18-12-17-14-35-36-23(17)33-13-18)26(42)39(20)21(15-37-8-10-43-11-9-37)24(40)34-16-28(30,31)32/h1-3,12-14,21H,4-11,15-16H2,(H,34,40)(H,33,35,36)
InChIKeyQYOYRVJUXZZKPU-UHFFFAOYSA-N
XLogP2.51
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.03
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-chloro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-3-morpholin-4-yl-N-(2,2,2-trifluoroethyl)propanamide with MolForge

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Related Compounds

2-[4,5-bis(fluoranyl)-2-oxidanylidene-1'-(1~{H}-pyrazolo[3,4-b]pyridin-5-ylcarbonyl)spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
CID 130301866
US10239876, Example 125
CID 124185547
US10239876, Example 142
CID 124185641
US10239876, Example 144
CID 124185846
US10239876, Example 169
CID 124186172
US10618897, Example 21
CID 130301898
US10618897, Example 6
CID 130301899
US10618897, Example 17
CID 130301957
US10618897, Example 18
CID 130301976
US10618897, Example 36
CID 130302015
US10618897, Example 104
CID 130302055
US10618897, Example 14
CID 130323641

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-3-morpholin-4-yl-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[4-chloro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-3-morpholin-4-yl-N-(2,2,2-trifluoroethyl)propanamide (CID 130301878) is 2-[4-chloro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-3-morpholin-4-yl-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[4-chloro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-3-morpholin-4-yl-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[4-chloro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-3-morpholin-4-yl-N-(2,2,2-trifluoroethyl)propanamide is O=C(NCC(F)(F)F)C(CN1CCOCC1)N1C(=O)C2(CCN(C(=O)c3cnc4[nH]ncc4c3)CC2)c2c(Cl)cccc21.
What is the InChIKey of 2-[4-chloro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-3-morpholin-4-yl-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is QYOYRVJUXZZKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N7O4/c29-19-2-1-3-20-22(19)27(4-6-38(7-5-27)25(41)18-12-17-14-35-36-23(17)33-13-18)26(42)39(20)21(15-37-8-10-43-11-9-37)24(40)34-16-28(30,31)32/h1-3,12-14,21H,4-11,15-16H2,(H,34,40)(H,33,35,36).
What are the key properties of 2-[4-chloro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-3-morpholin-4-yl-N-(2,2,2-trifluoroethyl)propanamide?
2-[4-chloro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-3-morpholin-4-yl-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 620.03 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-oxo-1'-(1H-pyrazolo[3,4-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-1-yl]-3-morpholin-4-yl-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 130301878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).