6-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one

C26H23Cl2N5O3 — CID 167291047

IUPAC6-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESN[C@@H](Oc1ccc2[nH]nc(-c3ccc4c(c3)C(=O)CC3(CCNCC3)O4)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H23Cl2N5O3/c27-18-12-31-13-19(28)23(18)25(29)35-15-2-3-20-16(10-15)24(33-32-20)14-1-4-22-17(9-14)21(34)11-26(36-22)5-7-30-8-6-26/h1-4,9-10,12-13,25,30H,5-8,11,29H2,(H,32,33)/t25-/m0/s1
InChIKeyNQTMTYCCZVCFDI-VWLOTQADSA-N
MW524.41 g/mol
LogP5.06
Rot. Bonds4

About 6-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one

6-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 167291047) has the molecular formula C26H23Cl2N5O3 and a molecular weight of 524.41 g/mol. Its IUPAC name is 6-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID167291047
Molecular FormulaC26H23Cl2N5O3
Molecular Weight524.41 g/mol
Exact Mass523.12
IUPAC Name6-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESN[C@@H](Oc1ccc2[nH]nc(-c3ccc4c(c3)C(=O)CC3(CCNCC3)O4)c2c1)c1c(Cl)cncc1Cl
InChIInChI=1S/C26H23Cl2N5O3/c27-18-12-31-13-19(28)23(18)25(29)35-15-2-3-20-16(10-15)24(33-32-20)14-1-4-22-17(9-14)21(34)11-26(36-22)5-7-30-8-6-26/h1-4,9-10,12-13,25,30H,5-8,11,29H2,(H,32,33)/t25-/m0/s1
InChIKeyNQTMTYCCZVCFDI-VWLOTQADSA-N
XLogP5.06
TPSA115.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.41
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

8-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-1-one
CID 174338970
(S)-[3-[2-(1,4-diazepan-1-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy-(3,5-dichloro-4-pyridinyl)methanamine
CID 167155774
(S)-(3,5-dichloro-4-pyridinyl)-[[3-(1'-ethylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl)-1H-indazol-5-yl]oxy]methanamine
CID 167290800
(S)-(3,5-dichloro-4-pyridinyl)-[[3-[2-(1-methyl-1,8-diazaspiro[4.5]decan-8-yl)pyrimidin-5-yl]-1H-indazol-5-yl]oxy]methanamine
CID 174338947
4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]-N,N-dimethylpiperidine-1-carboxamide
CID 174339067
ethyl 4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 167156036
(S)-(3,5-dichloro-4-pyridinyl)-[[3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-1H-indazol-5-yl]oxy]methanamine
CID 174339032
5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(2-piperazin-1-ylpyrimidin-5-yl)-1H-indazole
CID 170647467
(S)-(3,5-dichloro-4-pyridinyl)-[[3-(1-ethylsulfonyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-7-yl)-1H-indazol-5-yl]oxy]methanamine
CID 167291083
[4-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]-2-pyridinyl]piperazin-1-yl]-ethoxymethanol
CID 174339507
5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-3-(6-piperazin-1-yl-3-pyridinyl)-1H-indazole;dihydrochloride
CID 174222780
N-[(1S)-1-(2-chlorophenyl)-2-methylpropyl]-3-(1'-methyl-4-oxospiro[3H-chromene-2,3'-azetidine]-6-yl)-1H-indazole-5-carboxamide
CID 71550156

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 167291047) is 6-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one is N[C@@H](Oc1ccc2[nH]nc(-c3ccc4c(c3)C(=O)CC3(CCNCC3)O4)c2c1)c1c(Cl)cncc1Cl.
What is the InChIKey of 6-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is NQTMTYCCZVCFDI-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23Cl2N5O3/c27-18-12-31-13-19(28)23(18)25(29)35-15-2-3-20-16(10-15)24(33-32-20)14-1-4-22-17(9-14)21(34)11-26(36-22)5-7-30-8-6-26/h1-4,9-10,12-13,25,30H,5-8,11,29H2,(H,32,33)/t25-/m0/s1.
What are the key properties of 6-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one?
6-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 524.41 g/mol, XLogP of 5.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-1H-indazol-3-yl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 167291047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).