4-[1-[5-[4-cyclopropyl-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid

C28H30F2N4O3 — CID 90372742

IUPAC4-[1-[5-[4-cyclopropyl-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
SMILESCC(O)(c1ccc(-c2cc(C3CC3)cc(Nc3cc(C(F)F)ccn3)n2)cn1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C28H30F2N4O3/c1-28(37,21-7-4-17(5-8-21)27(35)36)23-9-6-19(15-32-23)22-12-20(16-2-3-16)14-25(33-22)34-24-13-18(26(29)30)10-11-31-24/h6,9-17,21,26,37H,2-5,7-8H2,1H3,(H,35,36)(H,31,33,34)
InChIKeyWNMWDIDCHUVCQY-UHFFFAOYSA-N
MW508.57 g/mol
LogP6.20
Rot. Bonds8

About 4-[1-[5-[4-cyclopropyl-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid

4-[1-[5-[4-cyclopropyl-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid (PubChem CID 90372742) has the molecular formula C28H30F2N4O3 and a molecular weight of 508.57 g/mol. Its IUPAC name is 4-[1-[5-[4-cyclopropyl-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[5-[4-cyclopropyl-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
PubChem CID90372742
Molecular FormulaC28H30F2N4O3
Molecular Weight508.57 g/mol
Exact Mass508.23
IUPAC Name4-[1-[5-[4-cyclopropyl-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid
SMILESCC(O)(c1ccc(-c2cc(C3CC3)cc(Nc3cc(C(F)F)ccn3)n2)cn1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C28H30F2N4O3/c1-28(37,21-7-4-17(5-8-21)27(35)36)23-9-6-19(15-32-23)22-12-20(16-2-3-16)14-25(33-22)34-24-13-18(26(29)30)10-11-31-24/h6,9-17,21,26,37H,2-5,7-8H2,1H3,(H,35,36)(H,31,33,34)
InChIKeyWNMWDIDCHUVCQY-UHFFFAOYSA-N
XLogP6.20
TPSA108.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[4-cyclopropyl-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[5-[4-cyclopropyl-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid (CID 90372742) is 4-[1-[5-[4-cyclopropyl-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[5-[4-cyclopropyl-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[5-[4-cyclopropyl-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid is CC(O)(c1ccc(-c2cc(C3CC3)cc(Nc3cc(C(F)F)ccn3)n2)cn1)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[1-[5-[4-cyclopropyl-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
The InChIKey is WNMWDIDCHUVCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4O3/c1-28(37,21-7-4-17(5-8-21)27(35)36)23-9-6-19(15-32-23)22-12-20(16-2-3-16)14-25(33-22)34-24-13-18(26(29)30)10-11-31-24/h6,9-17,21,26,37H,2-5,7-8H2,1H3,(H,35,36)(H,31,33,34).
What are the key properties of 4-[1-[5-[4-cyclopropyl-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid?
4-[1-[5-[4-cyclopropyl-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid has a molecular weight of 508.57 g/mol, XLogP of 6.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[4-cyclopropyl-6-[[4-(difluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]-1-hydroxyethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90372742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).