(5S)-7-[2-[4-[2-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

C38H48FN9O3 — CID 154702256

IUPAC(5S)-7-[2-[4-[2-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(C)Oc1ccc(C2NNC3CCC(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7F)CC6)C5)C4=O)CC32)cn1
InChIInChI=1S/C38H48FN9O3/c1-24(2)51-33-9-5-27(20-40-33)35-30-19-28(6-8-32(30)42-43-35)48-17-13-38(37(48)50)12-16-46(22-38)21-34(49)47-14-10-25(11-15-47)29-7-4-26(18-31(29)39)36-41-23-45(3)44-36/h4-5,7,9-10,18,20,23-24,28,30,32,35,42-43H,6,8,11-17,19,21-22H2,1-3H3/t28?,30?,32?,35?,38-/m0/s1
InChIKeyMAMIMUHYEMIZJM-ZZHZLMQJSA-N
MW697.86 g/mol
LogP3.73
Rot. Bonds8

About (5S)-7-[2-[4-[2-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-7-[2-[4-[2-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 154702256) has the molecular formula C38H48FN9O3 and a molecular weight of 697.86 g/mol. Its IUPAC name is (5S)-7-[2-[4-[2-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-7-[2-[4-[2-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID154702256
Molecular FormulaC38H48FN9O3
Molecular Weight697.86 g/mol
Exact Mass697.39
IUPAC Name(5S)-7-[2-[4-[2-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(C)Oc1ccc(C2NNC3CCC(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7F)CC6)C5)C4=O)CC32)cn1
InChIInChI=1S/C38H48FN9O3/c1-24(2)51-33-9-5-27(20-40-33)35-30-19-28(6-8-32(30)42-43-35)48-17-13-38(37(48)50)12-16-46(22-38)21-34(49)47-14-10-25(11-15-47)29-7-4-26(18-31(29)39)36-41-23-45(3)44-36/h4-5,7,9-10,18,20,23-24,28,30,32,35,42-43H,6,8,11-17,19,21-22H2,1-3H3/t28?,30?,32?,35?,38-/m0/s1
InChIKeyMAMIMUHYEMIZJM-ZZHZLMQJSA-N
XLogP3.73
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.86
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (5S)-7-[2-[4-[2-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-[2-[4-[2-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-7-[2-[4-[2-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one (CID 154702256) is (5S)-7-[2-[4-[2-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-7-[2-[4-[2-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-7-[2-[4-[2-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is CC(C)Oc1ccc(C2NNC3CCC(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ccc(-c8ncn(C)n8)cc7F)CC6)C5)C4=O)CC32)cn1.
What is the InChIKey of (5S)-7-[2-[4-[2-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is MAMIMUHYEMIZJM-ZZHZLMQJSA-N. The full InChI is InChI=1S/C38H48FN9O3/c1-24(2)51-33-9-5-27(20-40-33)35-30-19-28(6-8-32(30)42-43-35)48-17-13-38(37(48)50)12-16-46(22-38)21-34(49)47-14-10-25(11-15-47)29-7-4-26(18-31(29)39)36-41-23-45(3)44-36/h4-5,7,9-10,18,20,23-24,28,30,32,35,42-43H,6,8,11-17,19,21-22H2,1-3H3/t28?,30?,32?,35?,38-/m0/s1.
What are the key properties of (5S)-7-[2-[4-[2-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-7-[2-[4-[2-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 697.86 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[2-[4-[2-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 154702256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).