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BTVUIRVLQASHKP-PMDKVOCTSA-N

C23H30F3N5O2 — CID 118161639

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[5-[(1R,5S)-3-(3-methylmorpholin-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
SMILESCC1COCCN1C1C[C@@H]2C(c3cc(-c4cnc(N)c(OC(F)(F)F)c4)nn3C(C)C)[C@@H]2C1
InChIInChI=1S/C23H30F3N5O2/c1-12(2)31-19(21-16-7-15(8-17(16)21)30-4-5-32-11-13(30)3)9-18(29-31)14-6-20(22(27)28-10-14)33-23(24,25)26/h6,9-10,12-13,15-17,21H,4-5,7-8,11H2,1-3H3,(H2,27,28)/t13?,15?,16-,17+,21?
InChIKeyBTVUIRVLQASHKP-QCAZVVJESA-N
MW465.52 g/mol
LogP4.22
Rot. Bonds5

About BTVUIRVLQASHKP-PMDKVOCTSA-N

BTVUIRVLQASHKP-PMDKVOCTSA-N (PubChem CID 118161639) has the molecular formula C23H30F3N5O2 and a molecular weight of 465.52 g/mol. Its IUPAC name is 5-[5-[(1R,5S)-3-(3-methylmorpholin-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine.

Molecular Properties

Compound NameBTVUIRVLQASHKP-PMDKVOCTSA-N
PubChem CID118161639
Molecular FormulaC23H30F3N5O2
Molecular Weight465.52 g/mol
Exact Mass465.24
IUPAC Name5-[5-[(1R,5S)-3-(3-methylmorpholin-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine
SMILESCC1COCCN1C1C[C@@H]2C(c3cc(-c4cnc(N)c(OC(F)(F)F)c4)nn3C(C)C)[C@@H]2C1
InChIInChI=1S/C23H30F3N5O2/c1-12(2)31-19(21-16-7-15(8-17(16)21)30-4-5-32-11-13(30)3)9-18(29-31)14-6-20(22(27)28-10-14)33-23(24,25)26/h6,9-10,12-13,15-17,21H,4-5,7-8,11H2,1-3H3,(H2,27,28)/t13?,15?,16-,17+,21?
InChIKeyBTVUIRVLQASHKP-QCAZVVJESA-N
XLogP4.22
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of BTVUIRVLQASHKP-PMDKVOCTSA-N?
The IUPAC name of BTVUIRVLQASHKP-PMDKVOCTSA-N (CID 118161639) is 5-[5-[(1R,5S)-3-(3-methylmorpholin-4-yl)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethoxy)pyridin-2-amine.
What is the SMILES notation for BTVUIRVLQASHKP-PMDKVOCTSA-N?
The canonical SMILES for BTVUIRVLQASHKP-PMDKVOCTSA-N is CC1COCCN1C1C[C@@H]2C(c3cc(-c4cnc(N)c(OC(F)(F)F)c4)nn3C(C)C)[C@@H]2C1.
What is the InChIKey of BTVUIRVLQASHKP-PMDKVOCTSA-N?
The InChIKey is BTVUIRVLQASHKP-QCAZVVJESA-N. The full InChI is InChI=1S/C23H30F3N5O2/c1-12(2)31-19(21-16-7-15(8-17(16)21)30-4-5-32-11-13(30)3)9-18(29-31)14-6-20(22(27)28-10-14)33-23(24,25)26/h6,9-10,12-13,15-17,21H,4-5,7-8,11H2,1-3H3,(H2,27,28)/t13?,15?,16-,17+,21?.
What are the key properties of BTVUIRVLQASHKP-PMDKVOCTSA-N?
BTVUIRVLQASHKP-PMDKVOCTSA-N has a molecular weight of 465.52 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for BTVUIRVLQASHKP-PMDKVOCTSA-N is sourced from PubChem (CID 118161639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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