[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-pyrimidin-2-yloxyindol-2-yl]phenyl]carbamate

C26H24F3N5O3 — CID 70825602

IUPAC[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-pyrimidin-2-yloxyindol-2-yl]phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(Oc4ncccn4)cc3n2CC2CC2)cc1)C(F)(F)F
InChIInChI=1S/C26H24F3N5O3/c1-15(26(27,28)29)36-25(35)33-18-7-5-17(6-8-18)23-22(30)20-10-9-19(37-24-31-11-2-12-32-24)13-21(20)34(23)14-16-3-4-16/h2,5-13,15-16H,3-4,14,30H2,1H3,(H,33,35)/t15-/m1/s1
InChIKeyTUJWKBDAIZXROS-OAHLLOKOSA-N
MW511.50 g/mol
LogP6.38
Rot. Bonds7

About [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-pyrimidin-2-yloxyindol-2-yl]phenyl]carbamate

[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-pyrimidin-2-yloxyindol-2-yl]phenyl]carbamate (PubChem CID 70825602) has the molecular formula C26H24F3N5O3 and a molecular weight of 511.50 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-pyrimidin-2-yloxyindol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-pyrimidin-2-yloxyindol-2-yl]phenyl]carbamate
PubChem CID70825602
Molecular FormulaC26H24F3N5O3
Molecular Weight511.50 g/mol
Exact Mass511.18
IUPAC Name[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-pyrimidin-2-yloxyindol-2-yl]phenyl]carbamate
SMILESC[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(Oc4ncccn4)cc3n2CC2CC2)cc1)C(F)(F)F
InChIInChI=1S/C26H24F3N5O3/c1-15(26(27,28)29)36-25(35)33-18-7-5-17(6-8-18)23-22(30)20-10-9-19(37-24-31-11-2-12-32-24)13-21(20)34(23)14-16-3-4-16/h2,5-13,15-16H,3-4,14,30H2,1H3,(H,33,35)/t15-/m1/s1
InChIKeyTUJWKBDAIZXROS-OAHLLOKOSA-N
XLogP6.38
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.50
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-pyrimidin-2-yloxyindol-2-yl]phenyl]carbamate?
The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-pyrimidin-2-yloxyindol-2-yl]phenyl]carbamate (CID 70825602) is [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-pyrimidin-2-yloxyindol-2-yl]phenyl]carbamate.
What is the SMILES notation for [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-pyrimidin-2-yloxyindol-2-yl]phenyl]carbamate?
The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-pyrimidin-2-yloxyindol-2-yl]phenyl]carbamate is C[C@@H](OC(=O)Nc1ccc(-c2c(N)c3ccc(Oc4ncccn4)cc3n2CC2CC2)cc1)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-pyrimidin-2-yloxyindol-2-yl]phenyl]carbamate?
The InChIKey is TUJWKBDAIZXROS-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H24F3N5O3/c1-15(26(27,28)29)36-25(35)33-18-7-5-17(6-8-18)23-22(30)20-10-9-19(37-24-31-11-2-12-32-24)13-21(20)34(23)14-16-3-4-16/h2,5-13,15-16H,3-4,14,30H2,1H3,(H,33,35)/t15-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-pyrimidin-2-yloxyindol-2-yl]phenyl]carbamate?
[(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-pyrimidin-2-yloxyindol-2-yl]phenyl]carbamate has a molecular weight of 511.50 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoropropan-2-yl] N-[4-[3-amino-1-(cyclopropylmethyl)-6-pyrimidin-2-yloxyindol-2-yl]phenyl]carbamate is sourced from PubChem (CID 70825602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).