N-[1-[2-[5-(1,1-difluoroethyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrimidin-5-yl]cyclopropyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide;molecular hydrogen

C22H25F4N5O — CID 171794351

IUPACN-[1-[2-[5-(1,1-difluoroethyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrimidin-5-yl]cyclopropyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide;molecular hydrogen
SMILESCC1C=C(c2ncc(C3(NC(=O)c4cc(C(F)F)nn4C)CC3)cn2)C=C(C(C)(F)F)C1.[H][H]
InChIInChI=1S/C22H23F4N5O.H2/c1-12-6-13(8-14(7-12)21(2,25)26)19-27-10-15(11-28-19)22(4-5-22)29-20(32)17-9-16(18(23)24)30-31(17)3;/h6,8-12,18H,4-5,7H2,1-3H3,(H,29,32);1H
InChIKeyZPZSGLZWWAYPSQ-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.82
Rot. Bonds6

About N-[1-[2-[5-(1,1-difluoroethyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrimidin-5-yl]cyclopropyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide;molecular hydrogen

N-[1-[2-[5-(1,1-difluoroethyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrimidin-5-yl]cyclopropyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide;molecular hydrogen (PubChem CID 171794351) has the molecular formula C22H25F4N5O and a molecular weight of 451.47 g/mol. Its IUPAC name is N-[1-[2-[5-(1,1-difluoroethyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrimidin-5-yl]cyclopropyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[1-[2-[5-(1,1-difluoroethyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrimidin-5-yl]cyclopropyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide;molecular hydrogen
PubChem CID171794351
Molecular FormulaC22H25F4N5O
Molecular Weight451.47 g/mol
Exact Mass451.20
IUPAC NameN-[1-[2-[5-(1,1-difluoroethyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrimidin-5-yl]cyclopropyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide;molecular hydrogen
SMILESCC1C=C(c2ncc(C3(NC(=O)c4cc(C(F)F)nn4C)CC3)cn2)C=C(C(C)(F)F)C1.[H][H]
InChIInChI=1S/C22H23F4N5O.H2/c1-12-6-13(8-14(7-12)21(2,25)26)19-27-10-15(11-28-19)22(4-5-22)29-20(32)17-9-16(18(23)24)30-31(17)3;/h6,8-12,18H,4-5,7H2,1-3H3,(H,29,32);1H
InChIKeyZPZSGLZWWAYPSQ-UHFFFAOYSA-N
XLogP4.82
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[2-[5-(1,1-difluoroethyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrimidin-5-yl]cyclopropyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-(1,1-difluoroethyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrimidin-5-yl]cyclopropyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide;molecular hydrogen?
The IUPAC name of N-[1-[2-[5-(1,1-difluoroethyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrimidin-5-yl]cyclopropyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide;molecular hydrogen (CID 171794351) is N-[1-[2-[5-(1,1-difluoroethyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrimidin-5-yl]cyclopropyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[1-[2-[5-(1,1-difluoroethyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrimidin-5-yl]cyclopropyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide;molecular hydrogen?
The canonical SMILES for N-[1-[2-[5-(1,1-difluoroethyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrimidin-5-yl]cyclopropyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide;molecular hydrogen is CC1C=C(c2ncc(C3(NC(=O)c4cc(C(F)F)nn4C)CC3)cn2)C=C(C(C)(F)F)C1.[H][H].
What is the InChIKey of N-[1-[2-[5-(1,1-difluoroethyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrimidin-5-yl]cyclopropyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide;molecular hydrogen?
The InChIKey is ZPZSGLZWWAYPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N5O.H2/c1-12-6-13(8-14(7-12)21(2,25)26)19-27-10-15(11-28-19)22(4-5-22)29-20(32)17-9-16(18(23)24)30-31(17)3;/h6,8-12,18H,4-5,7H2,1-3H3,(H,29,32);1H.
What are the key properties of N-[1-[2-[5-(1,1-difluoroethyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrimidin-5-yl]cyclopropyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide;molecular hydrogen?
N-[1-[2-[5-(1,1-difluoroethyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrimidin-5-yl]cyclopropyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide;molecular hydrogen has a molecular weight of 451.47 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[5-(1,1-difluoroethyl)-3-methylcyclohexa-1,5-dien-1-yl]pyrimidin-5-yl]cyclopropyl]-3-(difluoromethyl)-1-methylpyrazole-5-carboxamide;molecular hydrogen is sourced from PubChem (CID 171794351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).