[4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxyphenyl]methylphosphonic acid

C27H29F3N7O6P — CID 67812669

IUPAC[4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxyphenyl]methylphosphonic acid
SMILESCNC(=O)c1nc(-c2cnn(CCCO)c2)ccc1Nc1cc(Nc2ccc(CP(=O)(O)O)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C27H29F3N7O6P/c1-31-26(39)25-21(7-6-19(36-25)17-12-33-37(14-17)8-3-9-38)34-22-11-24(32-13-18(22)27(28,29)30)35-20-5-4-16(10-23(20)43-2)15-44(40,41)42/h4-7,10-14,38H,3,8-9,15H2,1-2H3,(H,31,39)(H2,32,34,35)(H2,40,41,42)
InChIKeyOTWVELANQZDNTM-UHFFFAOYSA-N
MW635.54 g/mol
LogP4.27
Rot. Bonds12

About [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxyphenyl]methylphosphonic acid

[4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxyphenyl]methylphosphonic acid (PubChem CID 67812669) has the molecular formula C27H29F3N7O6P and a molecular weight of 635.54 g/mol. Its IUPAC name is [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxyphenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxyphenyl]methylphosphonic acid
PubChem CID67812669
Molecular FormulaC27H29F3N7O6P
Molecular Weight635.54 g/mol
Exact Mass635.19
IUPAC Name[4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxyphenyl]methylphosphonic acid
SMILESCNC(=O)c1nc(-c2cnn(CCCO)c2)ccc1Nc1cc(Nc2ccc(CP(=O)(O)O)cc2OC)ncc1C(F)(F)F
InChIInChI=1S/C27H29F3N7O6P/c1-31-26(39)25-21(7-6-19(36-25)17-12-33-37(14-17)8-3-9-38)34-22-11-24(32-13-18(22)27(28,29)30)35-20-5-4-16(10-23(20)43-2)15-44(40,41)42/h4-7,10-14,38H,3,8-9,15H2,1-2H3,(H,31,39)(H2,32,34,35)(H2,40,41,42)
InChIKeyOTWVELANQZDNTM-UHFFFAOYSA-N
XLogP4.27
TPSA183.75 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.54
LogP ≤ 54.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxyphenyl]methylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxyphenyl]methylphosphonic acid?
The IUPAC name of [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxyphenyl]methylphosphonic acid (CID 67812669) is [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxyphenyl]methylphosphonic acid.
What is the SMILES notation for [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxyphenyl]methylphosphonic acid?
The canonical SMILES for [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxyphenyl]methylphosphonic acid is CNC(=O)c1nc(-c2cnn(CCCO)c2)ccc1Nc1cc(Nc2ccc(CP(=O)(O)O)cc2OC)ncc1C(F)(F)F.
What is the InChIKey of [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxyphenyl]methylphosphonic acid?
The InChIKey is OTWVELANQZDNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N7O6P/c1-31-26(39)25-21(7-6-19(36-25)17-12-33-37(14-17)8-3-9-38)34-22-11-24(32-13-18(22)27(28,29)30)35-20-5-4-16(10-23(20)43-2)15-44(40,41)42/h4-7,10-14,38H,3,8-9,15H2,1-2H3,(H,31,39)(H2,32,34,35)(H2,40,41,42).
What are the key properties of [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxyphenyl]methylphosphonic acid?
[4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxyphenyl]methylphosphonic acid has a molecular weight of 635.54 g/mol, XLogP of 4.27, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[6-[1-(3-hydroxypropyl)pyrazol-4-yl]-2-(methylcarbamoyl)-3-pyridinyl]amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methoxyphenyl]methylphosphonic acid is sourced from PubChem (CID 67812669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).