1-[2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one

C28H28ClFN6O3 — CID 130301861

IUPAC1-[2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4n3)CC2)c2c1ccc(F)c2Cl)N1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C28H28ClFN6O3/c29-25-18(30)4-7-22-24(25)28(27(39)36(22)15-23(37)35-13-16-2-1-3-17(16)14-35)8-10-34(11-9-28)26(38)20-6-5-19-21(32-20)12-31-33-19/h4-7,12,16-17H,1-3,8-11,13-15H2,(H,31,33)/t16-,17+
InChIKeyRVDJTOVZNIMOGN-CALCHBBNSA-N
MW551.02 g/mol
LogP3.53
Rot. Bonds3

About 1-[2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one

1-[2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130301861) has the molecular formula C28H28ClFN6O3 and a molecular weight of 551.02 g/mol. Its IUPAC name is 1-[2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1-[2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID130301861
Molecular FormulaC28H28ClFN6O3
Molecular Weight551.02 g/mol
Exact Mass550.19
IUPAC Name1-[2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4n3)CC2)c2c1ccc(F)c2Cl)N1C[C@H]2CCC[C@H]2C1
InChIInChI=1S/C28H28ClFN6O3/c29-25-18(30)4-7-22-24(25)28(27(39)36(22)15-23(37)35-13-16-2-1-3-17(16)14-35)8-10-34(11-9-28)26(38)20-6-5-19-21(32-20)12-31-33-19/h4-7,12,16-17H,1-3,8-11,13-15H2,(H,31,33)/t16-,17+
InChIKeyRVDJTOVZNIMOGN-CALCHBBNSA-N
XLogP3.53
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.02
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10618897, Example 60
CID 130301873
US10618897, Example 99
CID 130301907
US10618897, Example 31
CID 130301913
US10618897, Example 94
CID 130301917
US10618897, Example 148
CID 130301923
US10618897, Example 141
CID 130301924
US10618897, Example 144
CID 130301934
US10618897, Example 34
CID 130301962
US10618897, Example 35
CID 130301966
US10618897, Example 134
CID 130301984
US10618897, Example 32
CID 130301987
US10618897, Example 100
CID 130302001

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1-[2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 130301861) is 1-[2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1-[2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1-[2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is O=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4n3)CC2)c2c1ccc(F)c2Cl)N1C[C@H]2CCC[C@H]2C1.
What is the InChIKey of 1-[2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is RVDJTOVZNIMOGN-CALCHBBNSA-N. The full InChI is InChI=1S/C28H28ClFN6O3/c29-25-18(30)4-7-22-24(25)28(27(39)36(22)15-23(37)35-13-16-2-1-3-17(16)14-35)8-10-34(11-9-28)26(38)20-6-5-19-21(32-20)12-31-33-19/h4-7,12,16-17H,1-3,8-11,13-15H2,(H,31,33)/t16-,17+.
What are the key properties of 1-[2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
1-[2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 551.02 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-pyrazolo[4,5-b]pyridine-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130301861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).