N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

C20H22F6N6O5 — CID 118745998

IUPACN-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCC1CC1)C1CN(c2ncccn2)Cc2ccnn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O.2C2HF3O2/c23-15(19-8-12-2-3-12)13-9-21(16-17-5-1-6-18-16)11-14-4-7-20-22(14)10-13;2*3-2(4,5)1(6)7/h1,4-7,12-13H,2-3,8-11H2,(H,19,23);2*(H,6,7)
InChIKeyVHRSFWNTMFSDNP-UHFFFAOYSA-N
MW540.42 g/mol
LogP2.10
Rot. Bonds4

About N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745998) has the molecular formula C20H22F6N6O5 and a molecular weight of 540.42 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745998
Molecular FormulaC20H22F6N6O5
Molecular Weight540.42 g/mol
Exact Mass540.16
IUPAC NameN-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCC1CC1)C1CN(c2ncccn2)Cc2ccnn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O.2C2HF3O2/c23-15(19-8-12-2-3-12)13-9-21(16-17-5-1-6-18-16)11-14-4-7-20-22(14)10-13;2*3-2(4,5)1(6)7/h1,4-7,12-13H,2-3,8-11H2,(H,19,23);2*(H,6,7)
InChIKeyVHRSFWNTMFSDNP-UHFFFAOYSA-N
XLogP2.10
TPSA150.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.42
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 118745998) is N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCC1CC1)C1CN(c2ncccn2)Cc2ccnn2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VHRSFWNTMFSDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O.2C2HF3O2/c23-15(19-8-12-2-3-12)13-9-21(16-17-5-1-6-18-16)11-14-4-7-20-22(14)10-13;2*3-2(4,5)1(6)7/h1,4-7,12-13H,2-3,8-11H2,(H,19,23);2*(H,6,7).
What are the key properties of N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid)?
N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 540.42 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).