5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H27F2N7O2 — CID 146599694

IUPAC5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(C2CCC(CO)CC2)nc1C(F)F)c1cnn2ccc(NCC3CC3)nc12
InChIInChI=1S/C22H27F2N7O2/c23-20(24)19-17(11-31(29-19)15-5-3-14(12-32)4-6-15)27-22(33)16-10-26-30-8-7-18(28-21(16)30)25-9-13-1-2-13/h7-8,10-11,13-15,20,32H,1-6,9,12H2,(H,25,28)(H,27,33)
InChIKeyLOEMCGHXVVMPDY-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.66
Rot. Bonds8

About 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146599694) has the molecular formula C22H27F2N7O2 and a molecular weight of 459.50 g/mol. Its IUPAC name is 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146599694
Molecular FormulaC22H27F2N7O2
Molecular Weight459.50 g/mol
Exact Mass459.22
IUPAC Name5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(C2CCC(CO)CC2)nc1C(F)F)c1cnn2ccc(NCC3CC3)nc12
InChIInChI=1S/C22H27F2N7O2/c23-20(24)19-17(11-31(29-19)15-5-3-14(12-32)4-6-15)27-22(33)16-10-26-30-8-7-18(28-21(16)30)25-9-13-1-2-13/h7-8,10-11,13-15,20,32H,1-6,9,12H2,(H,25,28)(H,27,33)
InChIKeyLOEMCGHXVVMPDY-UHFFFAOYSA-N
XLogP3.66
TPSA109.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146599694) is 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(C2CCC(CO)CC2)nc1C(F)F)c1cnn2ccc(NCC3CC3)nc12.
What is the InChIKey of 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LOEMCGHXVVMPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N7O2/c23-20(24)19-17(11-31(29-19)15-5-3-14(12-32)4-6-15)27-22(33)16-10-26-30-8-7-18(28-21(16)30)25-9-13-1-2-13/h7-8,10-11,13-15,20,32H,1-6,9,12H2,(H,25,28)(H,27,33).
What are the key properties of 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 459.50 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-(hydroxymethyl)cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146599694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).