(4S,5R)-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

C24H32F6N4O5 — CID 155844012

IUPAC(4S,5R)-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC[C@@]3(CN(CC4CC4)C[C@H]3COCC3CC3)C2)nc1
InChIInChI=1S/C20H30N4O.2C2HF3O2/c1-7-21-19(22-8-1)24-9-6-20(15-24)14-23(10-16-2-3-16)11-18(20)13-25-12-17-4-5-17;2*3-2(4,5)1(6)7/h1,7-8,16-18H,2-6,9-15H2;2*(H,6,7)/t18-,20+;;/m0../s1
InChIKeyGFIGEZCAVHLFJC-DJFAPTBBSA-N
MW570.53 g/mol
LogP3.71
Rot. Bonds7

About (4S,5R)-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)

(4S,5R)-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155844012) has the molecular formula C24H32F6N4O5 and a molecular weight of 570.53 g/mol. Its IUPAC name is (4S,5R)-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4S,5R)-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155844012
Molecular FormulaC24H32F6N4O5
Molecular Weight570.53 g/mol
Exact Mass570.23
IUPAC Name(4S,5R)-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC[C@@]3(CN(CC4CC4)C[C@H]3COCC3CC3)C2)nc1
InChIInChI=1S/C20H30N4O.2C2HF3O2/c1-7-21-19(22-8-1)24-9-6-20(15-24)14-23(10-16-2-3-16)11-18(20)13-25-12-17-4-5-17;2*3-2(4,5)1(6)7/h1,7-8,16-18H,2-6,9-15H2;2*(H,6,7)/t18-,20+;;/m0../s1
InChIKeyGFIGEZCAVHLFJC-DJFAPTBBSA-N
XLogP3.71
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.53
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4S,5R)-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4S,5R)-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155844012) is (4S,5R)-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4S,5R)-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4S,5R)-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CC[C@@]3(CN(CC4CC4)C[C@H]3COCC3CC3)C2)nc1.
What is the InChIKey of (4S,5R)-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GFIGEZCAVHLFJC-DJFAPTBBSA-N. The full InChI is InChI=1S/C20H30N4O.2C2HF3O2/c1-7-21-19(22-8-1)24-9-6-20(15-24)14-23(10-16-2-3-16)11-18(20)13-25-12-17-4-5-17;2*3-2(4,5)1(6)7/h1,7-8,16-18H,2-6,9-15H2;2*(H,6,7)/t18-,20+;;/m0../s1.
What are the key properties of (4S,5R)-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)?
(4S,5R)-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.53 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(cyclopropylmethoxymethyl)-2-(cyclopropylmethyl)-7-pyrimidin-2-yl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155844012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).