7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile

C32H27ClF2N8O2 — CID 156768589

IUPAC7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
SMILESC=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(Cl)c(F)cc5[nH]ncc45)c(F)cc23)CC1
InChIInChI=1S/C32H27ClF2N8O2/c1-5-24(44)41-8-10-42(11-9-41)30-18-12-22(35)28(25-20-15-38-40-23(20)13-21(34)26(25)33)39-31(18)43(32(45)19(30)14-36)29-17(4)6-7-37-27(29)16(2)3/h5-7,12-13,15-16H,1,8-11H2,2-4H3,(H,38,40)
InChIKeyCDXBPJWVNLTRDP-UHFFFAOYSA-N
MW629.07 g/mol
LogP5.39
Rot. Bonds5

About 7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile

7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile (PubChem CID 156768589) has the molecular formula C32H27ClF2N8O2 and a molecular weight of 629.07 g/mol. Its IUPAC name is 7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

Compound Name7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
PubChem CID156768589
Molecular FormulaC32H27ClF2N8O2
Molecular Weight629.07 g/mol
Exact Mass628.19
IUPAC Name7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile
SMILESC=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(Cl)c(F)cc5[nH]ncc45)c(F)cc23)CC1
InChIInChI=1S/C32H27ClF2N8O2/c1-5-24(44)41-8-10-42(11-9-41)30-18-12-22(35)28(25-20-15-38-40-23(20)13-21(34)26(25)33)39-31(18)43(32(45)19(30)14-36)29-17(4)6-7-37-27(29)16(2)3/h5-7,12-13,15-16H,1,8-11H2,2-4H3,(H,38,40)
InChIKeyCDXBPJWVNLTRDP-UHFFFAOYSA-N
XLogP5.39
TPSA123.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.07
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile?
The IUPAC name of 7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile (CID 156768589) is 7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile.
What is the SMILES notation for 7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile?
The canonical SMILES for 7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(Cl)c(F)cc5[nH]ncc45)c(F)cc23)CC1.
What is the InChIKey of 7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile?
The InChIKey is CDXBPJWVNLTRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClF2N8O2/c1-5-24(44)41-8-10-42(11-9-41)30-18-12-22(35)28(25-20-15-38-40-23(20)13-21(34)26(25)33)39-31(18)43(32(45)19(30)14-36)29-17(4)6-7-37-27(29)16(2)3/h5-7,12-13,15-16H,1,8-11H2,2-4H3,(H,38,40).
What are the key properties of 7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile?
7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile has a molecular weight of 629.07 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-6-fluoro-1H-indazol-4-yl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 156768589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).