3-(difluoromethoxy)-5-[5-[(1S,5R)-3-[(3S)-3-methoxypyrrolidin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine

C23H31F2N5O2 — CID 118161585

IUPAC3-(difluoromethoxy)-5-[5-[(1S,5R)-3-[(3S)-3-methoxypyrrolidin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
SMILESCO[C@H]1CCN(C2C[C@@H]3C(c4cc(-c5cnc(N)c(OC(F)F)c5)nn4C(C)C)[C@@H]3C2)C1
InChIInChI=1S/C23H31F2N5O2/c1-12(2)30-19(9-18(28-30)13-6-20(32-23(24)25)22(26)27-10-13)21-16-7-14(8-17(16)21)29-5-4-15(11-29)31-3/h6,9-10,12,14-17,21,23H,4-5,7-8,11H2,1-3H3,(H2,26,27)/t14?,15-,16-,17+,21?/m0/s1
InChIKeyPKZQFGZFFPAGBW-DSESUSJESA-N
MW447.53 g/mol
LogP3.92
Rot. Bonds7

About 3-(difluoromethoxy)-5-[5-[(1S,5R)-3-[(3S)-3-methoxypyrrolidin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine

3-(difluoromethoxy)-5-[5-[(1S,5R)-3-[(3S)-3-methoxypyrrolidin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine (PubChem CID 118161585) has the molecular formula C23H31F2N5O2 and a molecular weight of 447.53 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[5-[(1S,5R)-3-[(3S)-3-methoxypyrrolidin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-[5-[(1S,5R)-3-[(3S)-3-methoxypyrrolidin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
PubChem CID118161585
Molecular FormulaC23H31F2N5O2
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Name3-(difluoromethoxy)-5-[5-[(1S,5R)-3-[(3S)-3-methoxypyrrolidin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine
SMILESCO[C@H]1CCN(C2C[C@@H]3C(c4cc(-c5cnc(N)c(OC(F)F)c5)nn4C(C)C)[C@@H]3C2)C1
InChIInChI=1S/C23H31F2N5O2/c1-12(2)30-19(9-18(28-30)13-6-20(32-23(24)25)22(26)27-10-13)21-16-7-14(8-17(16)21)29-5-4-15(11-29)31-3/h6,9-10,12,14-17,21,23H,4-5,7-8,11H2,1-3H3,(H2,26,27)/t14?,15-,16-,17+,21?/m0/s1
InChIKeyPKZQFGZFFPAGBW-DSESUSJESA-N
XLogP3.92
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(difluoromethoxy)-5-[5-[(1S,5R)-3-[(3S)-3-methoxypyrrolidin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-5-[5-[(1S,5R)-3-[(3S)-3-methoxypyrrolidin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?
The IUPAC name of 3-(difluoromethoxy)-5-[5-[(1S,5R)-3-[(3S)-3-methoxypyrrolidin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine (CID 118161585) is 3-(difluoromethoxy)-5-[5-[(1S,5R)-3-[(3S)-3-methoxypyrrolidin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine.
What is the SMILES notation for 3-(difluoromethoxy)-5-[5-[(1S,5R)-3-[(3S)-3-methoxypyrrolidin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?
The canonical SMILES for 3-(difluoromethoxy)-5-[5-[(1S,5R)-3-[(3S)-3-methoxypyrrolidin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine is CO[C@H]1CCN(C2C[C@@H]3C(c4cc(-c5cnc(N)c(OC(F)F)c5)nn4C(C)C)[C@@H]3C2)C1.
What is the InChIKey of 3-(difluoromethoxy)-5-[5-[(1S,5R)-3-[(3S)-3-methoxypyrrolidin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?
The InChIKey is PKZQFGZFFPAGBW-DSESUSJESA-N. The full InChI is InChI=1S/C23H31F2N5O2/c1-12(2)30-19(9-18(28-30)13-6-20(32-23(24)25)22(26)27-10-13)21-16-7-14(8-17(16)21)29-5-4-15(11-29)31-3/h6,9-10,12,14-17,21,23H,4-5,7-8,11H2,1-3H3,(H2,26,27)/t14?,15-,16-,17+,21?/m0/s1.
What are the key properties of 3-(difluoromethoxy)-5-[5-[(1S,5R)-3-[(3S)-3-methoxypyrrolidin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine?
3-(difluoromethoxy)-5-[5-[(1S,5R)-3-[(3S)-3-methoxypyrrolidin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine has a molecular weight of 447.53 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-[5-[(1S,5R)-3-[(3S)-3-methoxypyrrolidin-1-yl]-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 118161585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).