(5S)-2-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

C35H37FN10O3S — CID 154586786

IUPAC(5S)-2-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(C)Oc1ccc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ncc(-c8ncn(C)n8)s7)CC6)C5)C4=O)nc23)cc1F
InChIInChI=1S/C35H37FN10O3S/c1-21(2)49-26-6-4-23(16-24(26)36)30-31-25(40-41-30)5-7-28(39-31)46-15-11-35(34(46)48)10-14-44(19-35)18-29(47)45-12-8-22(9-13-45)33-37-17-27(50-33)32-38-20-43(3)42-32/h4-8,16-17,20-21H,9-15,18-19H2,1-3H3,(H,40,41)/t35-/m0/s1
InChIKeyUYDDSKGMIMZGHR-DHUJRADRSA-N
MW696.81 g/mol
LogP4.55
Rot. Bonds8

About (5S)-2-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one

(5S)-2-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 154586786) has the molecular formula C35H37FN10O3S and a molecular weight of 696.81 g/mol. Its IUPAC name is (5S)-2-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5S)-2-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID154586786
Molecular FormulaC35H37FN10O3S
Molecular Weight696.81 g/mol
Exact Mass696.28
IUPAC Name(5S)-2-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one
SMILESCC(C)Oc1ccc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ncc(-c8ncn(C)n8)s7)CC6)C5)C4=O)nc23)cc1F
InChIInChI=1S/C35H37FN10O3S/c1-21(2)49-26-6-4-23(16-24(26)36)30-31-25(40-41-30)5-7-28(39-31)46-15-11-35(34(46)48)10-14-44(19-35)18-29(47)45-12-8-22(9-13-45)33-37-17-27(50-33)32-38-20-43(3)42-32/h4-8,16-17,20-21H,9-15,18-19H2,1-3H3,(H,40,41)/t35-/m0/s1
InChIKeyUYDDSKGMIMZGHR-DHUJRADRSA-N
XLogP4.55
TPSA138.26 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.81
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (5S)-2-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5S)-2-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one (CID 154586786) is (5S)-2-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5S)-2-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5S)-2-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is CC(C)Oc1ccc(-c2n[nH]c3ccc(N4CC[C@]5(CCN(CC(=O)N6CC=C(c7ncc(-c8ncn(C)n8)s7)CC6)C5)C4=O)nc23)cc1F.
What is the InChIKey of (5S)-2-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is UYDDSKGMIMZGHR-DHUJRADRSA-N. The full InChI is InChI=1S/C35H37FN10O3S/c1-21(2)49-26-6-4-23(16-24(26)36)30-31-25(40-41-30)5-7-28(39-31)46-15-11-35(34(46)48)10-14-44(19-35)18-29(47)45-12-8-22(9-13-45)33-37-17-27(50-33)32-38-20-43(3)42-32/h4-8,16-17,20-21H,9-15,18-19H2,1-3H3,(H,40,41)/t35-/m0/s1.
What are the key properties of (5S)-2-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one?
(5S)-2-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 696.81 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[3-(3-fluoro-4-propan-2-yloxyphenyl)-1H-pyrazolo[4,3-b]pyridin-5-yl]-7-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 154586786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).