N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide

C31H28F5N9O3S — CID 86567838

IUPACN-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncc4)c(NS(=O)(=O)C(F)(F)F)c(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1
InChIInChI=1S/C31H28F5N9O3S/c1-3-48-21-14-23(32)22(24(33)15-21)16-45-27(18-4-5-18)17(2)25(43-45)28-41-29(39-19-6-10-37-11-7-19)26(44-49(46,47)31(34,35)36)30(42-28)40-20-8-12-38-13-9-20/h6-15,18,44H,3-5,16H2,1-2H3,(H2,37,38,39,40,41,42)
InChIKeyMOZGTHADTREUPS-UHFFFAOYSA-N
MW701.68 g/mol
LogP6.79
Rot. Bonds12

About N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide

N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 86567838) has the molecular formula C31H28F5N9O3S and a molecular weight of 701.68 g/mol. Its IUPAC name is N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID86567838
Molecular FormulaC31H28F5N9O3S
Molecular Weight701.68 g/mol
Exact Mass701.20
IUPAC NameN-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncc4)c(NS(=O)(=O)C(F)(F)F)c(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1
InChIInChI=1S/C31H28F5N9O3S/c1-3-48-21-14-23(32)22(24(33)15-21)16-45-27(18-4-5-18)17(2)25(43-45)28-41-29(39-19-6-10-37-11-7-19)26(44-49(46,47)31(34,35)36)30(42-28)40-20-8-12-38-13-9-20/h6-15,18,44H,3-5,16H2,1-2H3,(H2,37,38,39,40,41,42)
InChIKeyMOZGTHADTREUPS-UHFFFAOYSA-N
XLogP6.79
TPSA148.84 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.68
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide (CID 86567838) is N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide is CCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncc4)c(NS(=O)(=O)C(F)(F)F)c(Nc4ccncc4)n3)c(C)c2C2CC2)c(F)c1.
What is the InChIKey of N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is MOZGTHADTREUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F5N9O3S/c1-3-48-21-14-23(32)22(24(33)15-21)16-45-27(18-4-5-18)17(2)25(43-45)28-41-29(39-19-6-10-37-11-7-19)26(44-49(46,47)31(34,35)36)30(42-28)40-20-8-12-38-13-9-20/h6-15,18,44H,3-5,16H2,1-2H3,(H2,37,38,39,40,41,42).
What are the key properties of N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 701.68 g/mol, XLogP of 6.79, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-4,6-bis(pyridin-4-ylamino)pyrimidin-5-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 86567838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).