N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-4-[6-[(3R)-3-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

C22H23F6N7O — CID 164544512

IUPACN-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-4-[6-[(3R)-3-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(N3CCOC[C@@H]3C(F)(F)F)ccc12
InChIInChI=1S/C22H23F6N7O/c23-21(24,25)15-10-31-20(32-12-2-1-5-29-8-12)34-18(15)14-9-30-19-13(14)3-4-17(33-19)35-6-7-36-11-16(35)22(26,27)28/h3-4,9-10,12,16,29H,1-2,5-8,11H2,(H,30,33)(H,31,32,34)/t12-,16+/m0/s1
InChIKeyPSRODWGYULXUCU-BLLLJJGKSA-N
MW515.46 g/mol
LogP3.97
Rot. Bonds4

About N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-4-[6-[(3R)-3-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine

N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-4-[6-[(3R)-3-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 164544512) has the molecular formula C22H23F6N7O and a molecular weight of 515.46 g/mol. Its IUPAC name is N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-4-[6-[(3R)-3-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-4-[6-[(3R)-3-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
PubChem CID164544512
Molecular FormulaC22H23F6N7O
Molecular Weight515.46 g/mol
Exact Mass515.19
IUPAC NameN-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-4-[6-[(3R)-3-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(N3CCOC[C@@H]3C(F)(F)F)ccc12
InChIInChI=1S/C22H23F6N7O/c23-21(24,25)15-10-31-20(32-12-2-1-5-29-8-12)34-18(15)14-9-30-19-13(14)3-4-17(33-19)35-6-7-36-11-16(35)22(26,27)28/h3-4,9-10,12,16,29H,1-2,5-8,11H2,(H,30,33)(H,31,32,34)/t12-,16+/m0/s1
InChIKeyPSRODWGYULXUCU-BLLLJJGKSA-N
XLogP3.97
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-4-[6-[(3R)-3-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The IUPAC name of N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-4-[6-[(3R)-3-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine (CID 164544512) is N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-4-[6-[(3R)-3-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-4-[6-[(3R)-3-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The canonical SMILES for N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-4-[6-[(3R)-3-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(N3CCOC[C@@H]3C(F)(F)F)ccc12.
What is the InChIKey of N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-4-[6-[(3R)-3-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
The InChIKey is PSRODWGYULXUCU-BLLLJJGKSA-N. The full InChI is InChI=1S/C22H23F6N7O/c23-21(24,25)15-10-31-20(32-12-2-1-5-29-8-12)34-18(15)14-9-30-19-13(14)3-4-17(33-19)35-6-7-36-11-16(35)22(26,27)28/h3-4,9-10,12,16,29H,1-2,5-8,11H2,(H,30,33)(H,31,32,34)/t12-,16+/m0/s1.
What are the key properties of N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-4-[6-[(3R)-3-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine?
N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-4-[6-[(3R)-3-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 515.46 g/mol, XLogP of 3.97, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)-4-[6-[(3R)-3-(trifluoromethyl)morpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 164544512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).