3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-indazole

C18H19F2N5O — CID 78321838

IUPAC3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-indazole
SMILESCC(C)Oc1ccc2[nH]nc(-c3cc(N4C[C@H](F)[C@@H](F)C4)ncn3)c2c1
InChIInChI=1S/C18H19F2N5O/c1-10(2)26-11-3-4-15-12(5-11)18(24-23-15)16-6-17(22-9-21-16)25-7-13(19)14(20)8-25/h3-6,9-10,13-14H,7-8H2,1-2H3,(H,23,24)/t13-,14-/m0/s1
InChIKeyQUUBKXQDOZTQBA-KBPBESRZSA-N
MW359.38 g/mol
LogP3.30
Rot. Bonds4

About 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-indazole

3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-indazole (PubChem CID 78321838) has the molecular formula C18H19F2N5O and a molecular weight of 359.38 g/mol. Its IUPAC name is 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-indazole.

Molecular Properties

Compound Name3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-indazole
PubChem CID78321838
Molecular FormulaC18H19F2N5O
Molecular Weight359.38 g/mol
Exact Mass359.16
IUPAC Name3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-indazole
SMILESCC(C)Oc1ccc2[nH]nc(-c3cc(N4C[C@H](F)[C@@H](F)C4)ncn3)c2c1
InChIInChI=1S/C18H19F2N5O/c1-10(2)26-11-3-4-15-12(5-11)18(24-23-15)16-6-17(22-9-21-16)25-7-13(19)14(20)8-25/h3-6,9-10,13-14H,7-8H2,1-2H3,(H,23,24)/t13-,14-/m0/s1
InChIKeyQUUBKXQDOZTQBA-KBPBESRZSA-N
XLogP3.30
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-indazole?
The IUPAC name of 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-indazole (CID 78321838) is 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-indazole.
What is the SMILES notation for 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-indazole?
The canonical SMILES for 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-indazole is CC(C)Oc1ccc2[nH]nc(-c3cc(N4C[C@H](F)[C@@H](F)C4)ncn3)c2c1.
What is the InChIKey of 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-indazole?
The InChIKey is QUUBKXQDOZTQBA-KBPBESRZSA-N. The full InChI is InChI=1S/C18H19F2N5O/c1-10(2)26-11-3-4-15-12(5-11)18(24-23-15)16-6-17(22-9-21-16)25-7-13(19)14(20)8-25/h3-6,9-10,13-14H,7-8H2,1-2H3,(H,23,24)/t13-,14-/m0/s1.
What are the key properties of 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-indazole?
3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-indazole has a molecular weight of 359.38 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-indazole is sourced from PubChem (CID 78321838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).