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

C22H18ClFN4O3 — CID 1084066

IUPAC(4S)-6-amino-4-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C22H18ClFN4O3/c1-11-18-19(15(9-25)21(26)31-22(18)28-27-11)13-7-16(23)20(17(8-13)29-2)30-10-12-3-5-14(24)6-4-12/h3-8,19H,10,26H2,1-2H3,(H,27,28)/t19-/m0/s1
InChIKeyVMJPHRZQNXTLGO-IBGZPJMESA-N
MW440.86 g/mol
LogP4.32
Rot. Bonds5

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

(4S)-6-amino-4-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (PubChem CID 1084066) has the molecular formula C22H18ClFN4O3 and a molecular weight of 440.86 g/mol. Its IUPAC name is (4S)-6-amino-4-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
PubChem CID1084066
Molecular FormulaC22H18ClFN4O3
Molecular Weight440.86 g/mol
Exact Mass440.11
IUPAC Name(4S)-6-amino-4-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
SMILESCOc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc(Cl)c1OCc1ccc(F)cc1
InChIInChI=1S/C22H18ClFN4O3/c1-11-18-19(15(9-25)21(26)31-22(18)28-27-11)13-7-16(23)20(17(8-13)29-2)30-10-12-3-5-14(24)6-4-12/h3-8,19H,10,26H2,1-2H3,(H,27,28)/t19-/m0/s1
InChIKeyVMJPHRZQNXTLGO-IBGZPJMESA-N
XLogP4.32
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-6-amino-4-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126134853
6-amino-4-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]-3-(methoxymethyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4258970
(4R)-6-amino-3-tert-butyl-4-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1304794
(4S)-6-amino-3-tert-butyl-4-[4-[(4-fluorophenyl)methoxy]-3,5-dimethoxyphenyl]-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1304798
(4S)-6-amino-4-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126148063
(4R)-6-amino-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1314457
(4S)-6-amino-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7119468
(4R)-6-amino-4-[3-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 7119463
6-amino-4-[4-[2-(2-chlorophenoxy)ethoxy]-3-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 5026508
(4S)-6-amino-4-[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 126152059
(4R)-6-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 978930
(4S)-6-amino-4-[2-[(4-chlorophenyl)methoxy]phenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 1418139

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile (CID 1084066) is (4S)-6-amino-4-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is COc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc(Cl)c1OCc1ccc(F)cc1.
What is the InChIKey of (4S)-6-amino-4-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
The InChIKey is VMJPHRZQNXTLGO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H18ClFN4O3/c1-11-18-19(15(9-25)21(26)31-22(18)28-27-11)13-7-16(23)20(17(8-13)29-2)30-10-12-3-5-14(24)6-4-12/h3-8,19H,10,26H2,1-2H3,(H,27,28)/t19-/m0/s1.
What are the key properties of (4S)-6-amino-4-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile?
(4S)-6-amino-4-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile has a molecular weight of 440.86 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile is sourced from PubChem (CID 1084066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).