(4S)-6-amino-3-(4-ethoxyphenyl)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

C29H25FN4O4 — CID 1213943

IUPAC(4S)-6-amino-3-(4-ethoxyphenyl)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(OCc4ccc(F)cc4)c(OC)c2)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C29H25FN4O4/c1-3-36-21-11-6-18(7-12-21)27-26-25(22(15-31)28(32)38-29(26)34-33-27)19-8-13-23(24(14-19)35-2)37-16-17-4-9-20(30)10-5-17/h4-14,25H,3,16,32H2,1-2H3,(H,33,34)/t25-/m0/s1
InChIKeyXVPOAJPKVBVDGP-VWLOTQADSA-N
MW512.54 g/mol
LogP5.42
Rot. Bonds8

About (4S)-6-amino-3-(4-ethoxyphenyl)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

(4S)-6-amino-3-(4-ethoxyphenyl)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1213943) has the molecular formula C29H25FN4O4 and a molecular weight of 512.54 g/mol. Its IUPAC name is (4S)-6-amino-3-(4-ethoxyphenyl)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-3-(4-ethoxyphenyl)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1213943
Molecular FormulaC29H25FN4O4
Molecular Weight512.54 g/mol
Exact Mass512.19
IUPAC Name(4S)-6-amino-3-(4-ethoxyphenyl)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCCOc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(OCc4ccc(F)cc4)c(OC)c2)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C29H25FN4O4/c1-3-36-21-11-6-18(7-12-21)27-26-25(22(15-31)28(32)38-29(26)34-33-27)19-8-13-23(24(14-19)35-2)37-16-17-4-9-20(30)10-5-17/h4-14,25H,3,16,32H2,1-2H3,(H,33,34)/t25-/m0/s1
InChIKeyXVPOAJPKVBVDGP-VWLOTQADSA-N
XLogP5.42
TPSA115.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.54
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-amino-4-(3,4-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3714032
6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 22330918
6-amino-3-(4-ethoxyphenyl)-4-(3,4,5-trimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3155373
6-amino-3-(4-ethoxyphenyl)-4-(3-ethoxy-4-propoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4640767
6-amino-4-(4-fluorophenyl)-3-(4-phenylmethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3814864
(4R)-6-amino-3-(4-fluorophenyl)-4-(4-hydroxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 9497177
6-amino-4-(3,4-dimethoxyphenyl)-3-[4-(2-methylpropyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3330043
(4R)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1405673
(4S)-6-amino-3-(4-ethoxy-3-methoxyphenyl)-4-(4-phenylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1400415
6-amino-3-(3-ethoxyphenyl)-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4686248
6-amino-3-(4-ethoxyphenyl)-4-[4-(trifluoromethyl)phenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3957072
6-amino-3-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3408551

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-3-(4-ethoxyphenyl)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-3-(4-ethoxyphenyl)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1213943) is (4S)-6-amino-3-(4-ethoxyphenyl)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-3-(4-ethoxyphenyl)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-3-(4-ethoxyphenyl)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is CCOc1ccc(-c2[nH]nc3c2[C@@H](c2ccc(OCc4ccc(F)cc4)c(OC)c2)C(C#N)=C(N)O3)cc1.
What is the InChIKey of (4S)-6-amino-3-(4-ethoxyphenyl)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is XVPOAJPKVBVDGP-VWLOTQADSA-N. The full InChI is InChI=1S/C29H25FN4O4/c1-3-36-21-11-6-18(7-12-21)27-26-25(22(15-31)28(32)38-29(26)34-33-27)19-8-13-23(24(14-19)35-2)37-16-17-4-9-20(30)10-5-17/h4-14,25H,3,16,32H2,1-2H3,(H,33,34)/t25-/m0/s1.
What are the key properties of (4S)-6-amino-3-(4-ethoxyphenyl)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-3-(4-ethoxyphenyl)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 512.54 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-3-(4-ethoxyphenyl)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1213943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).